6-nitro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase ID: 184599
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: c12[nH]c3c(c1CCNC2=O)cc([N+](=O)[O-])cc3
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c1CCNC(=O)c1[nH]2
• InChI: InChI=1S/C11H9N3O3/c15-11-10-7(3-4-12-11)8-5-6(14(16)17)1-2-9(8)13-10/h1-2,5,13H,3-4H2,(H,12,15)
• InChIKey: OGWVNBMJFPRUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC Traditional name: 6-nitro-2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

Database IDs

• PubChem SID: 164240509
• PubChem CID: 699126

CALCULATED PROPERTIES

• Acid pKa: 11.142829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.046197
• LogD (pH = 7.4): 1.0461291
• Log P: 1.046198
• Molar Refractivity: 61.6314 cm^3
• Polarizability: 23.20645 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds