ChemFOnt: Showing chemical card for 11-nitro-1-undecene (CFc000043081)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:57 UTC

Chemfont ID

CFc000043081

Molecule Identification

Common Name

11-nitro-1-undecene

Definition

11-nitro-1-undecene, also known as Omega-nitroundecylene, is classified as a member of the C-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon. 11-nitro-1-undecene is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Omega-nitroundecylene	ChEBI

Chemical Formula

C₁₁H₂₁NO₂

Average Molecular Weight

199.294

Monoisotopic Molecular Weight

199.15722892

IUPAC Name

11-nitroundec-1-ene

Traditional Name

11-nitroundec-1-ene

CAS Registry Number

Not Available

SMILES

C=CCCCCCCCCCN(=O)=O

InChI Identifier

InChI=1S/C11H21NO2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2

InChI Key

QSFROPSPQWQTKU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.

Kingdom

Organic compounds

Super Class

Organic 1,3-dipolar compounds

Class

Allyl-type 1,3-dipolar organic compounds

Sub Class

Organic nitro compounds

Direct Parent

C-nitro compounds

Alternative Parents

Substituents

C-nitro compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

nitroalkene (CHEBI:84219 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062669)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0042 g/L	ALOGPS
logP	4.57	ALOGPS
logP	4.15	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	58.71 m³·mol⁻¹	ChemAxon
Polarizability	24.07 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062669

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

543829

PDB ID

Not Available

ChEBI ID

84219

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 11-nitro-1-undecene (CFc000043081)

MOL for CFc000043081 (11-nitro-1-undecene)

3D MOL for CFc000043081 (11-nitro-1-undecene)

3D SDF for CFc000043081 (11-nitro-1-undecene)

3D-SDF for CFc000043081 (11-nitro-1-undecene)

PDB for CFc000043081 (11-nitro-1-undecene)

3D PDB for CFc000043081 (11-nitro-1-undecene)

SMILES for CFc000043081 (11-nitro-1-undecene)

INCHI for CFc000043081 (11-nitro-1-undecene)

Structure for CFc000043081 (11-nitro-1-undecene)

3D Structure for CFc000043081 (11-nitro-1-undecene)