5-(4-Chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

HCID 2763910CAS 35982-98-0

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1cc(-c2ccc(Cl)cc2)c[nH]c1=O
InChIKey: ZZPSWSVVNQNXJE-UHFFFAOYSA-N
Molecular formula: C12H7ClN2O
Average molar mass: 230.65 g/mol
Monoisotopic mass: 230.02469052

Names & identifiers

Preferred name: 5-(4-Chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
IUPAC: 5-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile
English name: 5-(4-CHLOROPHENYL)-2-OXO-1,2-DIHYDRO-3-PYRIDINECARBONITRILE
Molecular formula: C12H7ClN2O
Molecular weight: 230.65

Names & synonyms

35982-98-05-(4-chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile5-(4-chlorophenyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile5-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrileMFCD002315245-(4-Chloro-phenyl)-2-hydroxy-nicotinonitrileCHEMBL23143723-cyano-5-(4-chlorophenyl)-2-pyridinoneOprea1_100700SCHEMBL8305565DTXSID10377199ZZPSWSVVNQNXJE-UHFFFAOYSA-N

Show more names

3-Pyridinecarbonitrile, 5-(4-chlorophenyl)-1,2-dihydro-2-oxo-

5-(4-Chlorophenyl)-1,2-dihydro-2-oxo-3-pyridinecarbonitrileAC2000BDBM50425959SBB097661AKOS0050704194J-342S3cyano-5-(4-chlorophenyl)-2-pyridinoneSY045417

Database identifiers

CAS: 35982-98-0
PubChem CID: 2763910
DTXSID: DTXSID10377199
ChEMBL: CHEMBL2314372
Nikkaji: J666.768F

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 52.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 408

Physicochemical properties

Melting point: 281 · 281-284°C
Boiling point: 439.1 · 439.1±45.0 °C(Predicted)
Density: 1.38 · 1.38±0.1 g/cm3(Predicted)
pka: 8.16 · 8.16±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990