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

• ChemBase ID: 247169
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1(c(ccc1)C=O)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cccc1C=O
• InChI: InChI=1S/C8H9NO3/c1-12-8(11)5-9-4-2-3-7(9)6-10/h2-4,6H,5H2,1H3
• InChIKey: FYYGHNZTBNVHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11909477
• PubChem SID: 164303079
• PubChem CID: 28952900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53318685
• LogD (pH = 7.4): 0.53318685
• Log P: 0.53318685
• Molar Refractivity: 43.0287 cm^3
• Polarizability: 16.27286 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.587

Product Information

• Purity: 95%