1,3-Dihydro-7-nitro-5-(alpha,alpha,alpha-trifluoro-o-tolyl)2H-1,4-benzodiazepin-2-one

HCID 15024

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Basic information

CAS: 1427-45-8
Standard SMILES: O=C1CN=C(c2ccccc2C(F)(F)F)c2cc([N+](=O)[O-])ccc2N1
InChIKey: YXJKYWVZADCRMD-UHFFFAOYSA-N
Molecular formula: C16H10F3N3O3
Average molar mass: 349.26 g/mol
Monoisotopic mass: 349.06742584

Names & identifiers

Preferred name: 1,3-Dihydro-7-nitro-5-(alpha,alpha,alpha-trifluoro-o-tolyl)2H-1,4-benzodiazepin-2-one
IUPAC: 7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one

Names & synonyms

Ro-5-35906NIM4Z45PYCHEMBL3147751427-45-81,3-Dihydro-7-nitro-5-(alpha,alpha,alpha-trifluoro-o-tolyl)2H-1,4-benzodiazepin-2-one2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-nitro-5-(2-(trifluoromethyl)phenyl)-UNII-6NIM4Z45PYDTXSID70877928YXJKYWVZADCRMD-UHFFFAOYSA-NBDBM50408027Ro-053590Ro-05-3590

Show more names

2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-nitro-5-(alpha,alpha,alpha-trifluoro-o-tolyl)-7-NITRO-5-(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-O-TOLYL)-3H-BENZODIAZEPIN-2(1H)-ONE7-Nitro-5-(alpha,alpha,alpha-trifluoro-o-tolyl)-3H-benzodiazepin-2(1H)-one7-Nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-2H-1,4-benzodiazepin-2-one1,3-DIHYDRO-7-NITRO-5-(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-O-TOLYL)2H-1,4-BENZODIAZEPIN-2-ONE2H-1,4-BENZODIAZEPIN-2-ONE, 1,3-DIHYDRO-7-NITRO-5-(.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-O-TOLYL)-

Database identifiers

CAS: 1427-45-8
PubChem CID: 15024
DTXSID: DTXSID70877928
ChEMBL: CHEMBL314775
UNII: 6NIM4Z45PY
Nikkaji: J345.606D

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 87.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 25
Formal charge: 0
Complexity: 573

Experimental & physicochemical properties

LogP2.51

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Compound notes

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