1-(furan-2-ylmethyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 122795
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: n1(c(ccc1)C=O)Cc1occc1
• Canonical SMILES: O=Cc1cccn1Cc1ccco1
• InChI: InChI=1S/C10H9NO2/c12-8-9-3-1-5-11(9)7-10-4-2-6-13-10/h1-6,8H,7H2
• InChIKey: PYBJPTHZYBWJON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(furan-2-ylmethyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(furan-2-ylmethyl)-1H-pyrrole-2-carbaldehyde; 1-(2-furylmethyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 13788-32-4
• MDL Number: MFCD09674985
• PubChem SID: 162217148
• PubChem CID: 529880

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6940292
• LogD (pH = 7.4): 1.6940292
• Log P: 1.6940292
• Molar Refractivity: 49.1785 cm^3
• Polarizability: 18.161398 Å^3
• Polar Surface Area: 35.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds