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

• ChemBase ID: 76457
• Molecular Formular: C8H9IN2O2
• Molecular Mass: 292.07373
• Monoisotopic Mass: 291.97087554
• SMILES: N(c1cc(c(cc1)I)[N+](=O)[O-])(C)C
• Canonical SMILES: CN(c1ccc(c(c1)[N+](=O)[O-])I)C
• InChI: InChI=1S/C8H9IN2O2/c1-10(2)6-3-4-7(9)8(5-6)11(12)13/h3-5H,1-2H3
• InChIKey: MYLVCQNCGKYFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 105752-05-4
• MDL Number: MFCD06796308
• PubChem SID: 162041361
• PubChem CID: 13684779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9501033
• LogD (pH = 7.4): 2.950217
• Log P: 2.9502184
• Molar Refractivity: 61.1738 cm^3
• Polarizability: 22.332285 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true