1-azatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7-triene-9,12-dione

• ChemBase ID: 63502
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: C1N2C(=O)CCC(=O)c3cccc(C1)c23
• Canonical SMILES: O=C1CCC(=O)N2c3c1cccc3CC2
• InChI: InChI=1S/C12H11NO2/c14-10-4-5-11(15)13-7-6-8-2-1-3-9(10)12(8)13/h1-3H,4-7H2
• InChIKey: HUZRDLIPCFTNIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7-triene-9,12-dione
• IUPAC Traditional name: 1-azatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7-triene-9,12-dione
• Synonyms: 2,3,6,7-Tetrahydroazepino[3,2,1-hi]indole-1,4-dione

Database IDs

• CAS Number: 73356-94-2
• MDL Number: MFCD13191644
• PubChem SID: 162029241
• PubChem CID: 11195004

CALCULATED PROPERTIES

• Acid pKa: 13.417854
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7207667
• LogD (pH = 7.4): 0.7207663
• Log P: 0.7207667
• Molar Refractivity: 55.9989 cm^3
• Polarizability: 21.169092 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

Product Information

• Purity: >95%