2-amino-6-chloro-4-methylpyridine-3,5-dicarbonitrile

• ChemBase ID: 83881
• Molecular Formular: C8H5ClN4
• Molecular Mass: 192.6051
• Monoisotopic Mass: 192.02027386
• SMILES: n1c(c(c(c(c1N)C#N)C)C#N)Cl
• Canonical SMILES: N#Cc1c(N)nc(c(c1C)C#N)Cl
• InChI: InChI=1S/C8H5ClN4/c1-4-5(2-10)7(9)13-8(12)6(4)3-11/h1H3,(H2,12,13)
• InChIKey: KXEZBQTZEBDTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloro-4-methylpyridine-3,5-dicarbonitrile
• IUPAC Traditional name: 2-amino-6-chloro-4-methylpyridine-3,5-dicarbonitrile
• Synonyms: 2-amino-6-chloro-4-methylpyridine-3,5-dicarbonitrile

Database IDs

• MDL Number: MFCD00204020
• PubChem SID: 162070998
• PubChem CID: 606000

CALCULATED PROPERTIES

• Polar Surface Area: 86.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 18.643595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5709406
• LogD (pH = 7.4): 1.5709406
• Log P: 1.5709406
• Molar Refractivity: 51.2655 cm^3
• Polarizability: 18.012163 Å^3