N-ethyl-3-nitrobenzamide

• ChemBase ID: 292134
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: O=C(NCC)c1cccc([N+](=O)[O-])c1
• Canonical SMILES: CCNC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O3/c1-2-10-9(12)7-4-3-5-8(6-7)11(13)14/h3-6H,2H2,1H3,(H,10,12)
• InChIKey: MEHSMNJKCAVTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-nitrobenzamide
• IUPAC Traditional name: N-ethyl-3-nitrobenzamide
• Synonyms: N-Ethyl-3-nitrobenzamide

Database IDs

• CAS Number: 26819-11-4
• MDL Number: MFCD01211875
• PubChem SID: 180677665
• PubChem CID: 4337561

CALCULATED PROPERTIES

• Acid pKa: 13.648515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3443542
• LogD (pH = 7.4): 1.3443542
• Log P: 1.3443543
• Molar Refractivity: 51.1022 cm^3
• Polarizability: 18.762379 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%