2-iodo-4-nitro-1-(propan-2-yl)benzene

• ChemBase ID: 292851
• Molecular Formular: C9H10INO2
• Molecular Mass: 291.08567
• Monoisotopic Mass: 290.97562657
• SMILES: CC(C)c1c(I)cc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(c1ccc(cc1I)[N+](=O)[O-])C
• InChI: InChI=1S/C9H10INO2/c1-6(2)8-4-3-7(11(12)13)5-9(8)10/h3-6H,1-2H3
• InChIKey: JFOQZXKNSMZHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-nitro-1-(propan-2-yl)benzene
• IUPAC Traditional name: 2-iodo-1-isopropyl-4-nitrobenzene
• Synonyms: 2-Iodo-1-isopropyl-4-nitrobenzene

Database IDs

• CAS Number: 1100053-97-1
• PubChem SID: 180678382
• PubChem CID: 25214298

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.0871835
• LogD (pH = 7.4): 4.0871835
• Log P: 4.0871835
• Molar Refractivity: 59.9318 cm^3
• Polarizability: 22.875393 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Purity: 95+%