N-(4-nitrophenyl)propanamide

• ChemBase ID: 287463
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: CCC(=O)Nc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O3/c1-2-9(12)10-7-3-5-8(6-4-7)11(13)14/h3-6H,2H2,1H3,(H,10,12)
• InChIKey: XHHRFANWCYGWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-nitrophenyl)propanamide
• IUPAC Traditional name: N-(4-nitrophenyl)propanamide
• Synonyms: N-(4-Nitrophenyl)propionamide

Database IDs

• CAS Number: 4850-93-5
• MDL Number: MFCD00791260
• PubChem SID: 180672994
• PubChem CID: 3627923

CALCULATED PROPERTIES

• Acid pKa: 13.076498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8514762
• LogD (pH = 7.4): 1.8514754
• Log P: 1.8514762
• Molar Refractivity: 51.8684 cm^3
• Polarizability: 18.957567 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%