2,6-dichloro-N'-(3,3,5-trimethylcyclohexylidene)pyridine-4-carbohydrazide

• ChemBase ID: 84273
• Molecular Formular: C15H19Cl2N3O
• Molecular Mass: 328.23686
• Monoisotopic Mass: 327.0905176
• SMILES: n1c(cc(cc1Cl)C(=O)N/N=C\1/CC(C)(C)CC(C1)C)Cl
• Canonical SMILES: CC1C/C(=N\NC(=O)c2cc(Cl)nc(c2)Cl)/CC(C1)(C)C
• InChI: InChI=1S/C15H19Cl2N3O/c1-9-4-11(8-15(2,3)7-9)19-20-14(21)10-5-12(16)18-13(17)6-10/h5-6,9H,4,7-8H2,1-3H3,(H,20,21)
• InChIKey: FNISVFAAEGBPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N'-(3,3,5-trimethylcyclohexylidene)pyridine-4-carbohydrazide
• IUPAC Traditional name: 2,6-dichloro-N'-(3,3,5-trimethylcyclohexylidene)pyridine-4-carbohydrazide
• Synonyms: N'4-(3,3,5-trimethylcyclohexyliden)-2,6-dichloropyridine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00124993
• PubChem SID: 162071389
• PubChem CID: 5931999

CALCULATED PROPERTIES

• Acid pKa: 9.290132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.070371
• LogD (pH = 7.4): 4.0655174
• Log P: 4.0704374
• Molar Refractivity: 86.9885 cm^3
• Polarizability: 32.753723 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true