3-nitro-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 181885
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc([N+](=O)[O-])cc3
• Canonical SMILES: O=c1n2CCCCCc2nc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C13H13N3O3/c17-13-10-6-5-9(16(18)19)8-11(10)14-12-4-2-1-3-7-15(12)13/h5-6,8H,1-4,7H2
• InChIKey: YHQQPZNNPUFGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 3-nitro-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

Database IDs

• PubChem SID: 164237795
• PubChem CID: 927809

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0531673
• LogD (pH = 7.4): 2.05324
• Log P: 2.053241
• Molar Refractivity: 71.7086 cm^3
• Polarizability: 25.381496 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds