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

• ChemBase ID: 122794
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: n1(c(ccc1)C=O)CC1OCCC1
• Canonical SMILES: O=Cc1cccn1CC1CCCO1
• InChI: InChI=1S/C10H13NO2/c12-8-9-3-1-5-11(9)7-10-4-2-6-13-10/h1,3,5,8,10H,2,4,6-7H2
• InChIKey: SXUBDVNYZHNQCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(oxolan-2-ylmethyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(tetrahydro-2-furanylmethyl)-1H-pyrrole-2-carbaldehyde; 1-((tetrahydrofuran-2-yl)methyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 932186-29-3
• MDL Number: MFCD09674984
• PubChem SID: 162217147
• PubChem CID: 17605424

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3278985
• LogD (pH = 7.4): 1.3278985
• Log P: 1.3278985
• Molar Refractivity: 50.4297 cm^3
• Polarizability: 19.030504 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds