3-(2,4-dinitrophenyl)propanamide

• ChemBase ID: 269403
• Molecular Formular: C9H9N3O5
• Molecular Mass: 239.18486
• Monoisotopic Mass: 239.0542204
• SMILES: [N+](=O)(c1cc([N+](=O)[O-])ccc1CCC(=O)N)[O-]
• Canonical SMILES: NC(=O)CCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H9N3O5/c10-9(13)4-2-6-1-3-7(11(14)15)5-8(6)12(16)17/h1,3,5H,2,4H2,(H2,10,13)
• InChIKey: QMHIOEYRHBAHBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dinitrophenyl)propanamide
• IUPAC Traditional name: 3-(2,4-dinitrophenyl)propanamide
• Synonyms: 3-(2,4-dinitrophenyl)propanamide

Database IDs

• MDL Number: MFCD01110993
• PubChem SID: 164325313
• PubChem CID: 2750515

CALCULATED PROPERTIES

• Acid pKa: 14.462051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1285884
• LogD (pH = 7.4): 1.1285886
• Log P: 1.1285886
• Molar Refractivity: 58.4382 cm^3
• Polarizability: 20.997952 Å^3
• Polar Surface Area: 134.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.389

Product Information

• Purity: 95%