3-oxo-3-(1H-pyrrol-2-yl)propanenitrile

• ChemBase ID: 42898
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1cc[nH]c1C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1ccc[nH]1
• InChI: InChI=1S/C7H6N2O/c8-4-3-7(10)6-2-1-5-9-6/h1-2,5,9H,3H2
• InChIKey: LMNWETGSSJEVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile
• IUPAC Traditional name: 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile
• Synonyms: 3-Oxo-3-(1H-pyrrol-2-yl)propanenitrile; β-Oxo-1H-pyrrole-2-propanenitrile; 2-Pyrroloylacetonitrile; 2-Cyanoacetylpyrrole

Database IDs

• CAS Number: 90908-89-7
• MDL Number: MFCD07369265
• PubChem SID: 162047661
• PubChem CID: 11194355

CALCULATED PROPERTIES

• Acid pKa: 13.435475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48095587
• LogD (pH = 7.4): 0.48095548
• Log P: 0.48095587
• Molar Refractivity: 36.4205 cm^3
• Polarizability: 13.473862 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Solid
• Melting Point: 75-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%