1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide

• ChemBase ID: 23633
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: N1(C(=O)CC(C1)C(=O)NN)Cc1occc1
• Canonical SMILES: NNC(=O)C1CC(=O)N(C1)Cc1ccco1
• InChI: InChI=1S/C10H13N3O3/c11-12-10(15)7-4-9(14)13(5-7)6-8-2-1-3-16-8/h1-3,7H,4-6,11H2,(H,12,15)
• InChIKey: GXKUFHXQPDLDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
• Synonyms: 1-(2-Furylmethyl)-5-oxo-3-pyrrolidinecarbohydrazide

Database IDs

• MDL Number: MFCD09465970
• PubChem SID: 160986940
• PubChem CID: 17231734

CALCULATED PROPERTIES

• Acid pKa: 11.993234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2972339
• LogD (pH = 7.4): -1.2960056
• Log P: -1.2959799
• Molar Refractivity: 56.5503 cm^3
• Polarizability: 21.44584 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false