8-nitro-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

• ChemBase ID: 287031
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: [O-][N+](=O)c1cc2c(CCCC(=O)N2)cc1
• Canonical SMILES: O=C1CCCc2c(N1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O3/c13-10-3-1-2-7-4-5-8(12(14)15)6-9(7)11-10/h4-6H,1-3H2,(H,11,13)
• InChIKey: SSTQWTAKTYMLTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitro-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC Traditional name: 8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
• Synonyms: 8-Nitro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

Database IDs

• CAS Number: 22246-79-3
• PubChem SID: 180672562
• PubChem CID: 4093214

CALCULATED PROPERTIES

• Acid pKa: 13.076852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9011717
• LogD (pH = 7.4): 1.9011708
• Log P: 1.9011717
• Molar Refractivity: 55.1074 cm^3
• Polarizability: 20.071651 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%