(propan-2-ylidene)amino N-(2,6-dichloropyridin-4-yl)carbamate

• ChemBase ID: 84284
• Molecular Formular: C9H9Cl2N3O2
• Molecular Mass: 262.09266
• Monoisotopic Mass: 261.0071819
• SMILES: n1c(cc(cc1Cl)NC(=O)ON=C(C)C)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)ON=C(C)C
• InChI: InChI=1S/C9H9Cl2N3O2/c1-5(2)14-16-9(15)12-6-3-7(10)13-8(11)4-6/h3-4H,1-2H3,(H,12,13,15)
• InChIKey: VJBFCDMUXRSVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-ylidene)amino N-(2,6-dichloropyridin-4-yl)carbamate
• IUPAC Traditional name: propan-2-ylideneamino N-(2,6-dichloropyridin-4-yl)carbamate
• Synonyms: 2,6-dichloro-4-[({[(1-methylethylidene)amino]oxy}carbonyl)amino]pyridine

Database IDs

• MDL Number: MFCD00125009
• PubChem SID: 162071400
• PubChem CID: 2781809

CALCULATED PROPERTIES

• Acid pKa: 11.96734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5971217
• LogD (pH = 7.4): 2.5971117
• Log P: 2.597123
• Molar Refractivity: 63.8751 cm^3
• Polarizability: 23.447685 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true