ammonium 1-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione chloride

• ChemBase ID: 121757
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: N1(C(=O)C=CC1=O)c1ccc(cc1)OC.[NH4+].[Cl-]
• Canonical SMILES: COc1ccc(cc1)N1C(=O)C=CC1=O.[NH4+].[Cl-]
• InChI: InChI=1S/C11H9NO3.ClH.H3N/c1-15-9-4-2-8(3-5-9)12-10(13)6-7-11(12)14;;/h2-7H,1H3;1H;1H3
• InChIKey: QVQFUKZHKNXEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 1-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione chloride
• IUPAC Traditional name: ammonium 1-(4-methoxyphenyl)pyrrole-2,5-dione chloride
• Synonyms: ammonium 1-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione chloride

Database IDs

• PubChem SID: 162216110
• PubChem CID: 44667860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0880594
• LogD (pH = 7.4): 1.0880603
• Log P: 1.0880604
• Molar Refractivity: 54.4889 cm^3
• Polarizability: 20.523779 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: NH4Cl