P. aeruginosa Metabolome Database: 3-cyanopyridine (PAMDB110458)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB110458

Identification

Name:

3-cyanopyridine

Description:

Not Available

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

aldoxime metabolism'
WIDTH
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3-cyanopyridine + H₂O → nicotinamide

Chemical Formula:

C₆H₄N₂

Average Molecular Weight:

104.11

Monoisotopic Molecular Weight:

104.0374481388

InChI Key:

GZPHSAQLYPIAIN-UHFFFAOYSA-N

InChI:

InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H

CAS number:

Not Available

IUPAC Name:

Not Available

Traditional IUPAC Name:

Not Available

SMILES:

C(C1(=CN=CC=C1))#N

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

3-pyridinecarbonitriles

Direct Parent

3-pyridinecarbonitriles

Alternative Parents

Substituents

3-pyridinecarbonitrile
Heteroaromatic compound
Azacycle
Nitrile
Carbonitrile
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

nitrile, pyridines (CHEBI:86556)
a nitrile (3-CYANOPYRIDINE)

Physical Properties

State:

Not Available

Charge:

Not Available

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
Molecular Weight	104.112 g/mol	PubChem
XLogP3	0.2	PubChem
Hydrogen Bond Donor Count	0	PubChem
Hydrogen Bond Acceptor Count	2	PubChem
Rotatable Bond Count	0	PubChem
Exact Mass	104.037 g/mol	PubChem
Monoisotopic Mass	104.037 g/mol	PubChem
Topological Polar Surface Area	36.7 A^2	PubChem
Heavy Atom Count	8	PubChem
Formal Charge	0	PubChem
Complexity	111	PubChem
Isotope Atom Count	0	PubChem
Defined Atom Stereocenter Count	0	PubChem
Undefined Atom Stereocenter Count	0	PubChem
Defined Bond Stereocenter Count	0	PubChem
Undefined Bond Stereocenter Count	0	PubChem
Covalently-Bonded Unit Count	1	PubChem
Standard non-polar	964.9	PubChem

Biological Properties

Cellular Locations:

Not Available

Reactions:

Pathways:

aldoxime degradationP345-PWY

Spectra

Spectra:

Not Available

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CAS	100-54-9
ChemSpider	78
NCI	17558
PubChem	79

3-cyanopyridine (PAMDB110458)

Structure for 3-cyanopyridine (PAMDB110458)