(8E)-8-(hydroxyimino)-4,4-dimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),9,11(16),12,14-pentaen-6-one

• ChemBase ID: 189909
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c12c(n3c(c/c/1=N\O)c1c(CC3)cccc1)CC(CC2=O)(C)C
• Canonical SMILES: O/N=c/1\cc2c3ccccc3CCn2c2c1C(=O)CC(C2)(C)C
• InChI: InChI=1S/C19H20N2O2/c1-19(2)10-16-18(17(22)11-19)14(20-23)9-15-13-6-4-3-5-12(13)7-8-21(15)16/h3-6,9,23H,7-8,10-11H2,1-2H3/b20-14+
• InChIKey: UWWMGPPKCFVQMJ-XSFVSMFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8E)-8-(hydroxyimino)-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11(16),12,14-pentaen-6-one
• IUPAC Traditional name: (8E)-8-(hydroxyimino)-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11(16),12,14-pentaen-6-one

Database IDs

• PubChem SID: 164245819
• PubChem CID: 9616160

CALCULATED PROPERTIES

• Acid pKa: 9.133634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0210474
• LogD (pH = 7.4): 3.0168622
• Log P: 3.0248437
• Molar Refractivity: 92.9414 cm^3
• Polarizability: 34.217133 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds