2,5-dioxo-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 295294
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: C1=CC(=O)N(C1=O)C(=O)N
• Canonical SMILES: NC(=O)N1C(=O)C=CC1=O
• InChI: InChI=1S/C5H4N2O3/c6-5(10)7-3(8)1-2-4(7)9/h1-2H,(H2,6,10)
• InChIKey: BNPFHEFZJPVCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2,5-dioxopyrrole-1-carboxamide
• Synonyms: 2,5-Dioxo-3-pyrroline-1-carboxamide; 1H-Pyrrole-2,5-dione-1-carboxamide; N-Carbamoylmaleimide; N-氨基甲酰马来酰亚胺

Database IDs

• CAS Number: 3345-50-4
• EC Number: 222-097-0
• MDL Number: MFCD00014539
• Beilstein Number: 117919
• PubChem SID: 180680825
• PubChem CID: 76868

CALCULATED PROPERTIES

• Acid pKa: 14.395974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.98084015
• LogD (pH = 7.4): -0.9808401
• Log P: -0.98084015
• Molar Refractivity: 31.594 cm^3
• Polarizability: 11.654792 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-160°C

Safety Information

• RTECS: UY7352700
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: tech. 90%