4-imino-8-nitro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

• ChemBase ID: 126727
• Molecular Formular: C15H12N4O3
• Molecular Mass: 296.28078
• Monoisotopic Mass: 296.09094026
• SMILES: c1ccc(cc1)N1c2cc(ccc2NC(=N)CC1=O)[N+](=O)[O-]
• Canonical SMILES: N=C1Nc2ccc(cc2N(C(=O)C1)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H12N4O3/c16-14-9-15(20)18(10-4-2-1-3-5-10)13-8-11(19(21)22)6-7-12(13)17-14/h1-8H,9H2,(H2,16,17)
• InChIKey: MBSVPZTUXNRICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-imino-8-nitro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 4-imino-8-nitro-1-phenyl-3,5-dihydro-1,5-benzodiazepin-2-one
• Synonyms: CP-1414S

Database IDs

• CAS Number: 36975-99-2
• PubChem SID: 162221055
• PubChem CID: 37594
• Chemspider ID: 34483
• Wikipedia Title: CP-1414S

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3532294
• LogD (pH = 7.4): 2.0180604
• Log P: 2.0389109
• Molar Refractivity: 92.1746 cm^3
• Polarizability: 29.651512 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true