1-iodo-2,4-dimethyl-5-nitrobenzene

• ChemBase ID: 91315
• Molecular Formular: C8H8INO2
• Molecular Mass: 277.05909
• Monoisotopic Mass: 276.9599765
• SMILES: Ic1c(cc(c(c1)[N+](=O)[O-])C)C
• Canonical SMILES: [O-][N+](=O)c1cc(I)c(cc1C)C
• InChI: InChI=1S/C8H8INO2/c1-5-3-6(2)8(10(11)12)4-7(5)9/h3-4H,1-2H3
• InChIKey: NDZIFBPJALJOPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2,4-dimethyl-5-nitrobenzene
• IUPAC Traditional name: 1-iodo-2,4-dimethyl-5-nitrobenzene
• Synonyms: 2,4-Dimethyl-1-iodo-5-nitrobenzene

Database IDs

• CAS Number: 4102-38-9
• MDL Number: MFCD08445668
• PubChem SID: 162078019
• PubChem CID: 12249867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8690174
• LogD (pH = 7.4): 3.8690174
• Log P: 3.8690174
• Molar Refractivity: 56.8276 cm^3
• Polarizability: 21.012949 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true