1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

• ChemBase ID: 118339
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: N12C(=O)Cc3c1c(CCC2)ccc3
• Canonical SMILES: O=C1Cc2c3N1CCCc3ccc2
• InChI: InChI=1S/C11H11NO/c13-10-7-9-4-1-3-8-5-2-6-12(10)11(8)9/h1,3-4H,2,5-7H2
• InChIKey: HJJITGDIXLDFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-trien-2-one
• IUPAC Traditional name: 1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-trien-2-one
• Synonyms: 5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one

Database IDs

• MDL Number: MFCD08693146
• PubChem SID: 162089906
• PubChem CID: 14918493

CALCULATED PROPERTIES

• Acid pKa: 13.407528
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4205735
• LogD (pH = 7.4): 1.420573
• Log P: 1.4205735
• Molar Refractivity: 50.6114 cm^3
• Polarizability: 19.266073 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.522

Product Information

• Purity: 95+%