1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2,3-dione

• ChemBase ID: 61154
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: N12C(=O)C(=O)c3c1c(CCC2)ccc3
• Canonical SMILES: O=C1c2cccc3c2N(C1=O)CCC3
• InChI: InChI=1S/C11H9NO2/c13-10-8-5-1-3-7-4-2-6-12(9(7)8)11(10)14/h1,3,5H,2,4,6H2
• InChIKey: KNEFHXSZIJKTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2,3-dione; 1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-triene-2,3-dione
• IUPAC Traditional name: 1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-2,3-dione; 1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-triene-2,3-dione
• Synonyms: 5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione

Database IDs

• CAS Number: 4290-72-6
• MDL Number: MFCD03372678
• PubChem SID: 162026895
• PubChem CID: 2786143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3000668
• LogD (pH = 7.4): 1.3000668
• Log P: 1.3000668
• Molar Refractivity: 51.5015 cm^3
• Polarizability: 19.325966 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false