1-(prop-2-yn-1-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 260056
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: N1(C(=O)C=CC1=O)CC#C
• Canonical SMILES: C#CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C7H5NO2/c1-2-5-8-6(9)3-4-7(8)10/h1,3-4H,5H2
• InChIKey: OBYJFWVFCFYKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)pyrrole-2,5-dione
• Synonyms: 1-(prop-2-yn-1-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD12090919
• PubChem SID: 164315966
• PubChem CID: 10214393

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.18414381
• LogD (pH = 7.4): -0.18414381
• Log P: -0.18414381
• Molar Refractivity: 35.8283 cm^3
• Polarizability: 12.881154 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): -0.08

Product Information

• Purity: 95%