2-chloro-4,6-dimethyl-3-nitropyridine

• ChemBase ID: 248550
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1([N+](=O)[O-])c(nc(cc1C)C)Cl
• Canonical SMILES: Cc1cc(C)c(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H7ClN2O2/c1-4-3-5(2)9-7(8)6(4)10(11)12/h3H,1-2H3
• InChIKey: NZEYMNVLIWPZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-dimethyl-3-nitropyridine
• IUPAC Traditional name: 2-chloro-4,6-dimethyl-3-nitropyridine
• Synonyms: 2-chloro-4,6-dimethyl-3-nitropyridine

Database IDs

• MDL Number: MFCD18261551
• PubChem SID: 164304460
• PubChem CID: 21875578

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1645706
• LogD (pH = 7.4): 2.164571
• Log P: 2.164571
• Molar Refractivity: 46.7246 cm^3
• Polarizability: 16.896912 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.078

Product Information

• Purity: 95%