3-iodo-N,N-dimethyl-4-nitroaniline

• ChemBase ID: 76456
• Molecular Formular: C8H9IN2O2
• Molecular Mass: 292.07373
• Monoisotopic Mass: 291.97087554
• SMILES: N(c1cc(c(cc1)[N+](=O)[O-])I)(C)C
• Canonical SMILES: CN(c1ccc(c(c1)I)[N+](=O)[O-])C
• InChI: InChI=1S/C8H9IN2O2/c1-10(2)6-3-4-8(11(12)13)7(9)5-6/h3-5H,1-2H3
• InChIKey: MJSYFLMIHMPPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-N,N-dimethyl-4-nitroaniline
• IUPAC Traditional name: 3-iodo-N,N-dimethyl-4-nitroaniline
• Synonyms: 3-Iodo-4-nitro-N,N-dimethylaniline

Database IDs

• MDL Number: MFCD06796307
• PubChem SID: 162041360
• PubChem CID: 17750317

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.9502182
• LogD (pH = 7.4): 2.9502184
• Log P: 2.9502184
• Molar Refractivity: 61.1738 cm^3
• Polarizability: 22.33169 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 140°C