4-chloro-2-nitro-N-propylbenzamide

• ChemBase ID: 259108
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: [N+](=O)(c1c(C(=O)NCCC)ccc(c1)Cl)[O-]
• Canonical SMILES: CCCNC(=O)c1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H11ClN2O3/c1-2-5-12-10(14)8-4-3-7(11)6-9(8)13(15)16/h3-4,6H,2,5H2,1H3,(H,12,14)
• InChIKey: GGCSULIHUASPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-nitro-N-propylbenzamide
• IUPAC Traditional name: 4-chloro-2-nitro-N-propylbenzamide
• Synonyms: 4-chloro-2-nitro-N-propylbenzamide

Database IDs

• MDL Number: MFCD01215355
• PubChem SID: 164315018
• PubChem CID: 3118668

CALCULATED PROPERTIES

• Acid pKa: 12.489619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4709213
• LogD (pH = 7.4): 2.4709182
• Log P: 2.4709213
• Molar Refractivity: 61.4352 cm^3
• Polarizability: 22.538675 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.978

Product Information

• Purity: 95%