4-chloro-5-nitroquinazoline

• ChemBase ID: 248470
• Molecular Formular: C8H4ClN3O2
• Molecular Mass: 209.58926
• Monoisotopic Mass: 208.99920406
• SMILES: [N+](=O)(c1c2c(ncnc2ccc1)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1c(Cl)ncn2
• InChI: InChI=1S/C8H4ClN3O2/c9-8-7-5(10-4-11-8)2-1-3-6(7)12(13)14/h1-4H
• InChIKey: DLSCGOLGMJZMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-nitroquinazoline
• IUPAC Traditional name: 4-chloro-5-nitroquinazoline
• Synonyms: 4-chloro-5-nitroquinazoline

Database IDs

• MDL Number: MFCD18448299
• PubChem SID: 164304380
• PubChem CID: 20545315

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: 51.9913 cm^3
• Polarizability: 19.912193 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.603

Product Information

• Purity: 95%