3-iodo-N-methoxy-N-methyl-5-nitrobenzamide

• ChemBase ID: 61903
• Molecular Formular: C9H9IN2O4
• Molecular Mass: 336.08323
• Monoisotopic Mass: 335.96070478
• SMILES: [N+](=O)(c1cc(C(=O)N(OC)C)cc(c1)I)[O-]
• Canonical SMILES: CON(C(=O)c1cc(I)cc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H9IN2O4/c1-11(16-2)9(13)6-3-7(10)5-8(4-6)12(14)15/h3-5H,1-2H3
• InChIKey: CAPJJQUIPOALAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-N-methoxy-N-methyl-5-nitrobenzamide
• IUPAC Traditional name: 3-iodo-N-methoxy-N-methyl-5-nitrobenzamide
• Synonyms: 3-Iodo-N-methoxy-N-methyl-5-nitrobenzamide

Database IDs

• MDL Number: MFCD20921589
• PubChem SID: 162027642
• PubChem CID: 66545186

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2912698
• LogD (pH = 7.4): 2.2912698
• Log P: 2.2912698
• Molar Refractivity: 66.9672 cm^3
• Polarizability: 24.909012 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 78 °C; 77-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%