2-chloro-4-methyl-5-nitropyrimidine

• ChemBase ID: 282061
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: [N+](=O)(c1c(nc(nc1)Cl)C)[O-]
• Canonical SMILES: Clc1ncc(c(n1)C)[N+](=O)[O-]
• InChI: InChI=1S/C5H4ClN3O2/c1-3-4(9(10)11)2-7-5(6)8-3/h2H,1H3
• InChIKey: IJVDFYRAYUHAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-5-nitropyrimidine
• IUPAC Traditional name: 2-chloro-4-methyl-5-nitropyrimidine
• Synonyms: 2-chloro-4-methyl-5-nitropyrimidine

Database IDs

• MDL Number: MFCD16990715
• PubChem SID: 180667592
• PubChem CID: 18469964

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0296402
• LogD (pH = 7.4): 1.0296402
• Log P: 1.0296402
• Molar Refractivity: 40.1371 cm^3
• Polarizability: 14.38695 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.658

Product Information

• Purity: 95%