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

• ChemBase ID: 56998
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c1cc2c3c(c1)c(=O)c(cn3CC2)C(=O)NN
• Canonical SMILES: NNC(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C12H11N3O2/c13-14-12(17)9-6-15-5-4-7-2-1-3-8(10(7)15)11(9)16/h1-3,6H,4-5,13H2,(H,14,17)
• InChIKey: LSQUSHGNFAJCBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11705273
• PubChem SID: 162061761
• PubChem CID: 25238206

CALCULATED PROPERTIES

• Acid pKa: 12.16432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.309129
• LogD (pH = 7.4): 0.30956337
• Log P: 0.30957565
• Molar Refractivity: 64.9437 cm^3
• Polarizability: 23.439034 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false