1,2-Dihydro-6-methyl-2-oxo-5-phenyl-3-pyridinecarbonitrile

HCID 20231

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 4241-12-7
Standard SMILES: Cc1[nH]c(=O)c(C#N)cc1-c1ccccc1
InChIKey: OEKMRMSCUYJJHJ-UHFFFAOYSA-N
Molecular formula: C13H10N2O
Average molar mass: 210.23 g/mol
Monoisotopic mass: 210.07931294

Names & identifiers

Preferred name: 1,2-Dihydro-6-methyl-2-oxo-5-phenyl-3-pyridinecarbonitrile
IUPAC: 6-methyl-2-oxo-5-phenyl-1H-pyridine-3-carbonitrile
English name: 2-Hydroxy-6-methyl-5-phenylnicotinonitrile
Molecular formula: C13H10N2O
Molecular weight: 210.23

Names & synonyms

4241-12-72-Hydroxy-6-methyl-5-phenylnicotinonitrileNICOTINONITRILE, 2-HYDROXY-6-METHYL-5-PHENYL-NSC 81113PN83EB65I53-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-5-phenyl-NSC 75409NSC-75409NSC-81113UNII-PN83EB65I5DTXSID701952103-Pyridinecarbonitrile, 2-hydroxy-6-methyl-5-phenyl-

Show more names

2-Hydroxy-6-methyl-5-phenyl-3-pyridinecarbonitrile

1,2-Dihydro-6-methyl-2-oxo-5-phenyl-3-pyridinecarbonitrileNICOTINONITRILE, 1,2-DIHYDRO-6-METHYL-2-OXO-5-PHENYL-RefChem:196709DTXCID801177013-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-5-phenyl-(9CI)6-methyl-2-oxo-5-phenyl-1H-pyridine-3-carbonitrile2-Hydroxy-6-methyl-5-phenyl-nicotinonitrile6-methyl-2-oxo-5-phenyl-1,2-dihydropyridine-3-carbonitrile

Database identifiers

CAS: 4241-12-7
PubChem CID: 20231
DTXSID: DTXSID70195210
ChEMBL: CHEMBL1417067
UNII: PN83EB65I5
Nikkaji: J42.477C

Properties

Computed structural properties

XLogP: 1.1
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: 416

Physicochemical properties

Melting point: 295 · 295-297 °C
Boiling point: 417.4 · 417.4±45.0 °C(Predicted)
Density: 1.22 · 1.22±0.1 g/cm3(Predicted)
pka: 8.61 · 8.61±0.10(Predicted)
FDA UNII: 83 EB65I5 · PN83EB65I5
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
HS Code: 2933399990 · 2933399990
Toxicity: 50 · mouse,LD50,intravenous,320mg/kg (320mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02428,

Safety & regulation

Safety data

hs_code: 2933399990
Toxicity: mouse,LD50,intravenous,320mg/kg (320mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02428,
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P271-P261-P280