1-(4-nitrobenzoyl)-1,2-diazepane

• ChemBase ID: 42966
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: [N+](=O)(c1ccc(C(=O)N2NCCCCC2)cc1)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])N1CCCCCN1
• InChI: InChI=1S/C12H15N3O3/c16-12(14-9-3-1-2-8-13-14)10-4-6-11(7-5-10)15(17)18/h4-7,13H,1-3,8-9H2
• InChIKey: VOJPVCYTWXJKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzoyl)-1,2-diazepane
• IUPAC Traditional name: 1-(4-nitrobenzoyl)-1,2-diazepane
• Synonyms: 1,2-Diazepan-1-yl(4-nitrophenyl)methanone

Database IDs

• MDL Number: MFCD11840984
• PubChem SID: 162047729
• PubChem CID: 40148039

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7387623
• LogD (pH = 7.4): 1.764771
• Log P: 1.7651129
• Molar Refractivity: 78.3114 cm^3
• Polarizability: 24.968512 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 86 °C; 82-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%