4-chloro-8-nitroquinazoline

• ChemBase ID: 806439
• Molecular Formular: C8H4ClN3O2
• Molecular Mass: 209.58926
• Monoisotopic Mass: 208.99920406
• SMILES: c1cc(c2ncnc(c2c1)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1ncnc2Cl
• InChI: InChI=1S/C8H4ClN3O2/c9-8-5-2-1-3-6(12(13)14)7(5)10-4-11-8/h1-4H
• InChIKey: YNIKQCKETYIRTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-nitroquinazoline
• IUPAC Traditional name: 4-chloro-8-nitroquinazoline
• Synonyms: 4-CHLORO-8-NITROQUINAZOLINE

Database IDs

• CAS Number: 19815-18-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1892686
• LogD (pH = 7.4): 2.1892686
• Log P: 2.1892686
• Molar Refractivity: 50.9871 cm^3
• Polarizability: 19.908865 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%