4-chloro-3,6-dinitroquinoline

• ChemBase ID: 248371
• Molecular Formular: C9H4ClN3O4
• Molecular Mass: 253.59876
• Monoisotopic Mass: 252.9890333
• SMILES: c1([N+](=O)[O-])c(c2cc([N+](=O)[O-])ccc2nc1)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(Cl)c(cn2)[N+](=O)[O-]
• InChI: InChI=1S/C9H4ClN3O4/c10-9-6-3-5(12(14)15)1-2-7(6)11-4-8(9)13(16)17/h1-4H
• InChIKey: FINUNTLDSIYMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,6-dinitroquinoline
• IUPAC Traditional name: 4-chloro-3,6-dinitroquinoline
• Synonyms: 4-chloro-3,6-dinitroquinoline

Database IDs

• PubChem SID: 164304281
• PubChem CID: 71758461

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6149132
• LogD (pH = 7.4): 2.6149135
• Log P: 2.6149135
• Molar Refractivity: 59.4335 cm^3
• Polarizability: 22.717367 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.316

Product Information

• Purity: null%