N-methoxy-N-methyl-4-nitrobenzamide

• ChemBase ID: 292138
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: O=C(N(OC)C)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: CON(C(=O)c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H10N2O4/c1-10(15-2)9(12)7-3-5-8(6-4-7)11(13)14/h3-6H,1-2H3
• InChIKey: PBWDDHAYEOGPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methoxy-N-methyl-4-nitrobenzamide
• IUPAC Traditional name: N-methoxy-N-methyl-4-nitrobenzamide
• Synonyms: N-Methoxy-N-methyl-4-nitrobenzamide

Database IDs

• CAS Number: 52898-51-8
• MDL Number: MFCD07183934
• PubChem SID: 180677669
• PubChem CID: 2991007

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3623253
• LogD (pH = 7.4): 1.3623253
• Log P: 1.3623253
• Molar Refractivity: 52.6005 cm^3
• Polarizability: 19.508602 Å^3
• Polar Surface Area: 72.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%