methyl N-(2-iodoacetyl)carbamate

• ChemBase ID: 240608
• Molecular Formular: C4H6INO3
• Molecular Mass: 242.99981
• Monoisotopic Mass: 242.93924106
• SMILES: N(C(=O)OC)C(=O)CI
• Canonical SMILES: ICC(=O)NC(=O)OC
• InChI: InChI=1S/C4H6INO3/c1-9-4(8)6-3(7)2-5/h2H2,1H3,(H,6,7,8)
• InChIKey: SRKXINLFILPTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(2-iodoacetyl)carbamate
• IUPAC Traditional name: methyl N-(2-iodoacetyl)carbamate
• Synonyms: methyl N-(2-iodoacetyl)carbamate

Database IDs

• MDL Number: MFCD20414694
• PubChem SID: 164296518
• PubChem CID: 64786398

CALCULATED PROPERTIES

• Acid pKa: 7.3834944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51759434
• LogD (pH = 7.4): 0.2189251
• Log P: 0.52317196
• Molar Refractivity: 38.7392 cm^3
• Polarizability: 15.615549 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.325

Product Information

• Purity: 95%