methyl 2-(2-formyl-1H-pyrrol-1-yl)propanoate

• ChemBase ID: 246939
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: n1(c(ccc1)C=O)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(n1cccc1C=O)C
• InChI: InChI=1S/C9H11NO3/c1-7(9(12)13-2)10-5-3-4-8(10)6-11/h3-7H,1-2H3
• InChIKey: YAAGUYBVQGYYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-formyl-1H-pyrrol-1-yl)propanoate
• IUPAC Traditional name: methyl 2-(2-formylpyrrol-1-yl)propanoate
• Synonyms: methyl 2-(2-formyl-1H-pyrrol-1-yl)propanoate

Database IDs

• MDL Number: MFCD11909483
• PubChem SID: 164302849
• PubChem CID: 61499842

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.1019511
• LogD (pH = 7.4): 1.1019511
• Log P: 1.1019511
• Molar Refractivity: 47.5226 cm^3
• Polarizability: 18.100979 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.896

Product Information

• Purity: 95%