2-(3,4-dicyano-2,5-dihydroxyphenyl)-N-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]acetamide

• ChemBase ID: 167180
• Molecular Formular: C16H12N4O5
• Molecular Mass: 340.29028
• Monoisotopic Mass: 340.0807695
• SMILES: c1(c(c(cc(c1O)CC(=O)NCCN1C(=O)C=CC1=O)O)C#N)C#N
• Canonical SMILES: N#Cc1c(O)c(CC(=O)NCCN2C(=O)C=CC2=O)cc(c1C#N)O
• InChI: InChI=1S/C16H12N4O5/c17-7-10-11(8-18)16(25)9(5-12(10)21)6-13(22)19-3-4-20-14(23)1-2-15(20)24/h1-2,5,21,25H,3-4,6H2,(H,19,22)
• InChIKey: XOGMKERMQVKVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dicyano-2,5-dihydroxyphenyl)-N-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(3,4-dicyano-2,5-dihydroxyphenyl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]acetamide
• Synonyms: 3,4-Dicyano-N-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl]-2,5-dihydroxybenzeneacetamide; 3,4-Dicyano-2,5-dihydroxyphenylacetic Acid (2'-Maleimido)-N-ethylamide

Database IDs

• CAS Number: 1159977-29-3
• PubChem SID: 162261313
• PubChem CID: 29978176

CALCULATED PROPERTIES

• Acid pKa: 7.2599535
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.45839253
• LogD (pH = 7.4): -0.8289745
• Log P: -0.4509625
• Molar Refractivity: 85.7686 cm^3
• Polarizability: 31.617998 Å^3
• Polar Surface Area: 154.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D437000

A potent fluorescent compound.