2-(3-Cyano-phenoxy)-nicotinic acid

HCID 12849335CAS 83164-83-4

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1cccc(Oc2ncccc2C(=O)O)c1
InChIKey: GFDPNUPEIBITSU-UHFFFAOYSA-N
Molecular formula: C13H8N2O3
Average molar mass: 240.21 g/mol
Monoisotopic mass: 240.05349212

Names & identifiers

Preferred name: 2-(3-Cyano-phenoxy)-nicotinic acid
IUPAC: 2-(3-cyanophenoxy)pyridine-3-carboxylic acid

Names & synonyms

2-(3-cyano-phenoxy)-nicotinic acid2-[3-Cyano-phenoxy]-nicotinic acid2-(3-CYANOPHENOXY)PYRIDINE-3-CARBOXYLIC ACIDSCHEMBL5362007GFDPNUPEIBITSU-UHFFFAOYSA-NDTXSID101255415AKOS00016320483164-83-42-(3-Cyanophenoxy)-3-pyridinecarboxylic acid

Database identifiers

CAS: 83164-83-4
PubChem CID: 12849335
DTXSID: DTXSID101255415

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 83.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 349

Related reactions

8 records

New reaction record

HRID 178013As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 187380As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 350983As reactantuspto-grants-2007_02

HRID 350987As reactantuspto-grants-2007_02

HRID 801254As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 844051As reactantuspto-grants-2002_04

HRID 844060As reactantuspto-grants-2002_04

HRID 2147202As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Linked notes

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