4-chloro-2-methyl-5-nitropyrimidine

• ChemBase ID: 802713
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: c1(c(nc(nc1)C)Cl)[N+](=O)[O-]
• Canonical SMILES: Cc1ncc(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C5H4ClN3O2/c1-3-7-2-4(9(10)11)5(6)8-3/h2H,1H3
• InChIKey: XPANXNXJBXRZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3682035
• LogD (pH = 7.4): 1.3682035
• Log P: 1.3682035
• Molar Refractivity: 39.5333 cm^3
• Polarizability: 14.358004 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%