N,N-dimethyl-3-nitrobenzamide

• ChemBase ID: 277005
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: [N+](=O)(c1cc(C(=O)N(C)C)ccc1)[O-]
• Canonical SMILES: CN(C(=O)c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H10N2O3/c1-10(2)9(12)7-4-3-5-8(6-7)11(13)14/h3-6H,1-2H3
• InChIKey: DKWDGIRXGDSOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-nitrobenzamide
• IUPAC Traditional name: N,N-dimethyl-3-nitrobenzamide
• Synonyms: N,N-dimethyl-3-nitrobenzamide

Database IDs

• CAS Number: 7291-02-3
• MDL Number: MFCD00466214
• PubChem SID: 164332915
• PubChem CID: 347759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2112224
• LogD (pH = 7.4): 1.2112224
• Log P: 1.2112224
• Molar Refractivity: 51.2503 cm^3
• Polarizability: 18.762218 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.512

Product Information

• Purity: 95%; 95+%