methyl 4-bromo-5-formyl-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 275908
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: n1(c(cc(c1C=O)Br)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc(c(n1C)C=O)Br
• InChI: InChI=1S/C8H8BrNO3/c1-10-6(8(12)13-2)3-5(9)7(10)4-11/h3-4H,1-2H3
• InChIKey: OEBCRHVYOBLHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-5-formyl-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-5-formyl-1-methylpyrrole-2-carboxylate
• Synonyms: methyl 4-bromo-5-formyl-1-methyl-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD19381978
• PubChem SID: 164331818
• PubChem CID: 54593917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6015402
• LogD (pH = 7.4): 1.6015402
• Log P: 1.6015402
• Molar Refractivity: 51.7006 cm^3
• Polarizability: 19.183084 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%