2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetonitrile

• ChemBase ID: 271005
• Molecular Formular: C6H4N2O2
• Molecular Mass: 136.10816
• Monoisotopic Mass: 136.02727738
• SMILES: N1(C(=O)C=CC1=O)CC#N
• Canonical SMILES: N#CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C6H4N2O2/c7-3-4-8-5(9)1-2-6(8)10/h1-2H,4H2
• InChIKey: NRHPBZDJHJVHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(2,5-dioxopyrrol-1-yl)acetonitrile
• Synonyms: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD12766035
• PubChem SID: 164326915
• PubChem CID: 50990296

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8762947
• LogD (pH = 7.4): -0.8762947
• Log P: -0.8762947
• Molar Refractivity: 33.312 cm^3
• Polarizability: 12.044133 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.879

Product Information

• Purity: 95%