3-(1-methyl-1H-pyrrol-2-yl)-3-oxopropanenitrile

• ChemBase ID: 16240
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1(n(ccc1)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cccn1C
• InChI: InChI=1S/C8H8N2O/c1-10-6-2-3-7(10)8(11)4-5-9/h2-3,6H,4H2,1H3
• InChIKey: LJGLZWHJQFTJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
• Synonyms: 1-Methyl-β-oxo-1H-pyrrole-2-propanenitrile; 3-(1-Methyl-1H-pyrrol-2-yl)-3-oxopropionitrile; 2-Cyanoacetyl-N-methylpyrrole; 3-(1-Methyl-1H-pyrrol-2-yl)-3-oxopropanenitrile; 2-(Cyanoacetyl)-1-methyl-1H-pyrrole

Database IDs

• CAS Number: 77640-03-0
• MDL Number: MFCD01569984
• PubChem SID: 160979547
• PubChem CID: 2777170

CALCULATED PROPERTIES

• Acid pKa: 9.281243
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.70456016
• LogD (pH = 7.4): 0.6989659
• Log P: 0.7046319
• Molar Refractivity: 41.3172 cm^3
• Polarizability: 15.229274 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid
• Melting Point: 106 °C; 110°C
• Hydrophobicity(logP): -0.026

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%