2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)acetonitrile

• ChemBase ID: 257101
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1(c(c(cc1C)C=O)C)CC#N
• Canonical SMILES: N#CCn1c(C)cc(c1C)C=O
• InChI: InChI=1S/C9H10N2O/c1-7-5-9(6-12)8(2)11(7)4-3-10/h5-6H,4H2,1-2H3
• InChIKey: DQYBGDNUCFYOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile
• Synonyms: (3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD11099578
• PubChem SID: 164313011
• PubChem CID: 39869824

CALCULATED PROPERTIES

• Acid pKa: 12.01903
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.924363
• LogD (pH = 7.4): 0.92435277
• Log P: 0.92436314
• Molar Refractivity: 47.6608 cm^3
• Polarizability: 16.991182 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.951

Product Information

• Purity: 95%