N-methyl-N-(3-nitrophenyl)acetamide

• ChemBase ID: 40180
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1c(cc(cc1)N(C)C(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)N(c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H10N2O3/c1-7(12)10(2)8-4-3-5-9(6-8)11(13)14/h3-6H,1-2H3
• InChIKey: URTKKUOKOMUICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(3-nitrophenyl)acetamide
• IUPAC Traditional name: N-methyl-N-(3-nitrophenyl)acetamide
• Synonyms: N-Methyl-N-(3-nitrophenyl)acetamide

Database IDs

• CAS Number: 21353-89-9
• MDL Number: MFCD02169677
• PubChem SID: 162044943
• PubChem CID: 676602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0150064
• LogD (pH = 7.4): 1.0150064
• Log P: 1.0150064
• Molar Refractivity: 51.3616 cm^3
• Polarizability: 18.957182 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C; 99-101°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%