3-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 79979
• Molecular Formular: C12H8N2O2
• Molecular Mass: 212.20412
• Monoisotopic Mass: 212.05857751
• SMILES: n1(c(=O)c2c3c(cccc3ccc2)c1=O)N
• Canonical SMILES: Nn1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C12H8N2O2/c13-14-11(15)8-5-1-3-7-4-2-6-9(10(7)8)12(14)16/h1-6H,13H2
• InChIKey: HXJBFRDWVHNPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 3-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 2-Amino-2,3-dihydro-1H-benzo[de]isoquinoline-1,3-dione

Database IDs

• CAS Number: 5690-46-0
• MDL Number: MFCD00218903
• PubChem SID: 162044742
• PubChem CID: 255057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.386338
• LogD (pH = 7.4): 1.386423
• Log P: 1.3864241
• Molar Refractivity: 60.2491 cm^3
• Polarizability: 23.057463 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful