ChemFOnt: Showing chemical card for 2-hydroxy-3-nitropropanoic acid (CFc000152712)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:36:38 UTC

Chemfont ID

CFc000152712

Molecule Identification

Common Name

2-hydroxy-3-nitropropanoic acid

Definition

2-hydroxy-3-nitropropanoic acid belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. 2-hydroxy-3-nitropropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-3-nitropropanoate	Generator
2-Hydroxy-3-nitropropionic acid	MeSH

Chemical Formula

C₃H₅NO₅

Average Molecular Weight

135.075

Monoisotopic Molecular Weight

135.016772265

IUPAC Name

2-hydroxy-3-nitropropanoic acid

Traditional Name

2-hydroxy-3-nitropropanoic acid

CAS Registry Number

Not Available

SMILES

OC(CN(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C3H5NO5/c5-2(3(6)7)1-4(8)9/h2,5H,1H2,(H,6,7)

InChI Key

XUBFCGLROXDUOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Organic nitro compound
C-nitro compound
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxoazanium
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic salt
Carbonyl group
Organonitrogen compound
Alcohol
Organic oxide
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	18.1 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	-0.98	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	24.71 m³·mol⁻¹	ChemAxon
Polarizability	10.18 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0172304

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3325078

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxy-3-nitropropanoic acid (CFc000152712)

MOL for CFc000152712 (2-hydroxy-3-nitropropanoic acid)

3D MOL for CFc000152712 (2-hydroxy-3-nitropropanoic acid)

3D SDF for CFc000152712 (2-hydroxy-3-nitropropanoic acid)

3D-SDF for CFc000152712 (2-hydroxy-3-nitropropanoic acid)

PDB for CFc000152712 (2-hydroxy-3-nitropropanoic acid)

3D PDB for CFc000152712 (2-hydroxy-3-nitropropanoic acid)

SMILES for CFc000152712 (2-hydroxy-3-nitropropanoic acid)

INCHI for CFc000152712 (2-hydroxy-3-nitropropanoic acid)

Structure for CFc000152712 (2-hydroxy-3-nitropropanoic acid)

3D Structure for CFc000152712 (2-hydroxy-3-nitropropanoic acid)