4-{[(3-chloro-4-methylphenyl)amino]methyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 71508
• Molecular Formular: C17H17ClN2O2
• Molecular Mass: 316.78208
• Monoisotopic Mass: 316.09785547
• SMILES: Cc1c(cc(cc1)NCN1C(=O)C2C(C1=O)C1C=CC2C1)Cl
• Canonical SMILES: O=C1N(CNc2ccc(c(c2)Cl)C)C(=O)C2C1C1C=CC2C1
• InChI: InChI=1S/C17H17ClN2O2/c1-9-2-5-12(7-13(9)18)19-8-20-16(21)14-10-3-4-11(6-10)15(14)17(20)22/h2-5,7,10-11,14-15,19H,6,8H2,1H3
• InChIKey: IEHAZZSMZGWLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-chloro-4-methylphenyl)amino]methyl}-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: 4-{[(3-chloro-4-methylphenyl)amino]methyl}-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: 2-{[(3-Chloro-4-methylphenyl)amino]methyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione

Database IDs

• PubChem SID: 162103622
• PubChem CID: 3116631

CALCULATED PROPERTIES

• Acid pKa: 17.453102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5461125
• LogD (pH = 7.4): 2.5474594
• Log P: 2.5474765
• Molar Refractivity: 86.4758 cm^3
• Polarizability: 32.3894 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT