5-chloro-N,N-dimethyl-2-nitrobenzamide

• ChemBase ID: 180253
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: c1(C(=O)N(C)C)c([N+](=O)[O-])ccc(c1)Cl
• Canonical SMILES: CN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H9ClN2O3/c1-11(2)9(13)7-5-6(10)3-4-8(7)12(14)15/h3-5H,1-2H3
• InChIKey: CMDZDRYXYNKLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N,N-dimethyl-2-nitrobenzamide
• IUPAC Traditional name: 5-chloro-N,N-dimethyl-2-nitrobenzamide
• Synonyms: 5-chloro-N,N-dimethyl-2-nitrobenzamide

Database IDs

• CAS Number: 480451-75-0
• PubChem SID: 164236163
• PubChem CID: 22934807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8152671
• LogD (pH = 7.4): 1.8152671
• Log P: 1.8152671
• Molar Refractivity: 57.0593 cm^3
• Polarizability: 20.7192 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true