3,4-dichloro-1-(furan-2-ylmethyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 83920
• Molecular Formular: C9H5Cl2NO3
• Molecular Mass: 246.0469
• Monoisotopic Mass: 244.96464839
• SMILES: N1(C(=O)C(=C(C1=O)Cl)Cl)Cc1ccco1
• Canonical SMILES: O=C1N(Cc2ccco2)C(=O)C(=C1Cl)Cl
• InChI: InChI=1S/C9H5Cl2NO3/c10-6-7(11)9(14)12(8(6)13)4-5-2-1-3-15-5/h1-3H,4H2
• InChIKey: VJJSRSIJHKSLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1-(furan-2-ylmethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dichloro-1-(furan-2-ylmethyl)pyrrole-2,5-dione
• Synonyms: 3,4-dichloro-1-(2-furylmethyl)-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD01935563
• PubChem SID: 162071036
• PubChem CID: 736927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1503975
• LogD (pH = 7.4): 1.1503975
• Log P: 1.1503975
• Molar Refractivity: 54.8342 cm^3
• Polarizability: 20.653938 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true