ethyl 2-methyl-9-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,10-tetraene-10-carboxylate

• ChemBase ID: 56995
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1cc2c3c(c1)c(=O)c(cn3C(C2)C)C(=O)OCC
• Canonical SMILES: CC1Cc2c3n1cc(C(=O)OCC)c(=O)c3ccc2
• InChI: InChI=1S/C15H15NO3/c1-3-19-15(18)12-8-16-9(2)7-10-5-4-6-11(13(10)16)14(12)17/h4-6,8-9H,3,7H2,1-2H3
• InChIKey: LHHGBHVKJXNSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-9-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,10-tetraene-10-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-9-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,10-tetraene-10-carboxylate
• Synonyms: Ethyl 2-methyl-6-oxo-1,2-dihydro-6H-pyrrolo-[3,2,1-ij]quinoline-5-carboxylate

Database IDs

• MDL Number: MFCD12198035
• PubChem SID: 162061758
• PubChem CID: 46779782

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5656042
• LogD (pH = 7.4): 2.5656042
• Log P: 2.5656042
• Molar Refractivity: 72.5739 cm^3
• Polarizability: 27.083092 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false