8-methoxy-7-nitro-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

• ChemBase ID: 237938
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: c1([N+](=O)[O-])c(cc2NC(=O)CCCc2c1)OC
• Canonical SMILES: COc1cc2NC(=O)CCCc2cc1[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O4/c1-17-10-6-8-7(5-9(10)13(15)16)3-2-4-11(14)12-8/h5-6H,2-4H2,1H3,(H,12,14)
• InChIKey: INTMUTAYXHPHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-7-nitro-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC Traditional name: 8-methoxy-7-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
• Synonyms: 8-methoxy-7-nitro-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

Database IDs

• MDL Number: MFCD22391949
• PubChem SID: 164293848
• PubChem CID: 68284652

CALCULATED PROPERTIES

• Acid pKa: 12.978918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7435005
• LogD (pH = 7.4): 1.7434994
• Log P: 1.7435005
• Molar Refractivity: 62.5748 cm^3
• Polarizability: 22.626041 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.784

Product Information

• Purity: 95%