9-nitro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one

• ChemBase ID: 73380
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: [N+](=O)(c1c2c(ccc1)C(=O)NCCN2)[O-]
• Canonical SMILES: O=C1NCCNc2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C9H9N3O3/c13-9-6-2-1-3-7(12(14)15)8(6)10-4-5-11-9/h1-3,10H,4-5H2,(H,11,13)
• InChIKey: ZSLHWCFNYIEQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-nitro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
• IUPAC Traditional name: 9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
• Synonyms: 9-Nitro-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one

Database IDs

• CAS Number: 328546-65-2
• MDL Number: MFCD04973407
• PubChem SID: 162038300
• PubChem CID: 2771611

CALCULATED PROPERTIES

• Acid pKa: 12.012548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9387993
• LogD (pH = 7.4): 0.9387895
• Log P: 0.93879956
• Molar Refractivity: 54.5784 cm^3
• Polarizability: 19.225145 Å^3
• Polar Surface Area: 84.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%