methyl 2-iodo-5-methyl-3-nitrobenzoate

• ChemBase ID: 238153
• Molecular Formular: C9H8INO4
• Molecular Mass: 321.06859
• Monoisotopic Mass: 320.94980574
• SMILES: c1([N+](=O)[O-])c(c(C(=O)OC)cc(c1)C)I
• Canonical SMILES: COC(=O)c1cc(C)cc(c1I)[N+](=O)[O-]
• InChI: InChI=1S/C9H8INO4/c1-5-3-6(9(12)15-2)8(10)7(4-5)11(13)14/h3-4H,1-2H3
• InChIKey: ZDMNZQRGKMTCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-iodo-5-methyl-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-iodo-5-methyl-3-nitrobenzoate
• Synonyms: methyl 2-iodo-5-methyl-3-nitrobenzoate

Database IDs

• MDL Number: MFCD22378596
• PubChem SID: 164294063
• PubChem CID: 71756104

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.359073
• LogD (pH = 7.4): 3.359073
• Log P: 3.359073
• Molar Refractivity: 63.8117 cm^3
• Polarizability: 23.845972 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.996

Product Information

• Purity: 95%