4-chloro-2-cyclopropyl-5-nitropyrimidine

• ChemBase ID: 54889
• Molecular Formular: C7H6ClN3O2
• Molecular Mass: 199.59444
• Monoisotopic Mass: 199.01485413
• SMILES: c1(nc(c(cn1)[N+](=O)[O-])Cl)C1CC1
• Canonical SMILES: [O-][N+](=O)c1cnc(nc1Cl)C1CC1
• InChI: InChI=1S/C7H6ClN3O2/c8-6-5(11(12)13)3-9-7(10-6)4-1-2-4/h3-4H,1-2H2
• InChIKey: RFRZIHJJDFTCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19105239
• PubChem SID: 162059652
• PubChem CID: 56773419

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0834007
• LogD (pH = 7.4): 2.0834007
• Log P: 2.0834007
• Molar Refractivity: 47.9367 cm^3
• Polarizability: 17.275087 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >94%