7-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carbohydrazide

• ChemBase ID: 56999
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1(cc2c3c(c1)c(=O)c(cn3CCC2)C(=O)NN)C
• Canonical SMILES: NNC(=O)c1cn2CCCc3c2c(c1=O)cc(c3)C
• InChI: InChI=1S/C14H15N3O2/c1-8-5-9-3-2-4-17-7-11(14(19)16-15)13(18)10(6-8)12(9)17/h5-7H,2-4,15H2,1H3,(H,16,19)
• InChIKey: JZHXRGWIMUIEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carbohydrazide
• IUPAC Traditional name: 7-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carbohydrazide
• Synonyms: 9-Methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]-quinoline-2-carbohydrazide

Database IDs

• MDL Number: MFCD11705274
• PubChem SID: 162061762
• PubChem CID: 25238207

CALCULATED PROPERTIES

• Acid pKa: 12.351663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.267119
• LogD (pH = 7.4): 1.2675557
• Log P: 1.2675657
• Molar Refractivity: 74.5859 cm^3
• Polarizability: 27.036398 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