3,6,6-trimethyl-4,5,6,7-tetrahydro-1H-indazol-4-one

• ChemBase ID: 307825
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c12c([nH]nc2C)CC(CC1=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(C)n[nH]2
• InChI: InChI=1S/C10H14N2O/c1-6-9-7(12-11-6)4-10(2,3)5-8(9)13/h4-5H2,1-3H3,(H,11,12)
• InChIKey: HPTQHXKWSUVNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,6-trimethyl-4,5,6,7-tetrahydro-1H-indazol-4-one
• IUPAC Traditional name: 3,6,6-trimethyl-5,7-dihydro-1H-indazol-4-one
• Synonyms: 3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one

Database IDs

• CAS Number: 16315-16-5
• MDL Number: MFCD02943104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0675987
• LogD (pH = 7.4): 1.0674195
• Log P: 1.0678387
• Molar Refractivity: 51.6608 cm^3
• Polarizability: 19.27673 Å^3
• Polar Surface Area: 45.75 Å^2