2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-3-one

• ChemBase ID: 309376
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: n1[nH]c(=O)cc2c1CCCCC2
• Canonical SMILES: O=c1[nH]nc2c(c1)CCCCC2
• InChI: InChI=1S/C9H12N2O/c12-9-6-7-4-2-1-3-5-8(7)10-11-9/h6H,1-5H2,(H,11,12)
• InChIKey: CTKCLFUQFOKBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-3-one
• IUPAC Traditional name: 2H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-3-one
• Synonyms: 2,5,6,7,8,9-hexahydro-3H-cyclohepta[c]pyridazin-3-one

Database IDs

• CAS Number: 39716-45-5
• MDL Number: MFCD11049483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2245986
• LogD (pH = 7.4): 1.2245058
• Log P: 1.2246002
• Molar Refractivity: 46.8212 cm^3
• Polarizability: 17.547451 Å^3
• Polar Surface Area: 41.46 Å^2