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1159977-29-3 molecular structure
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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 and InChIs

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

Cite this record

CBID:167180 http://www.chembase.cn/molecule-167180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1159977-29-3
PubChem SID
162261313
PubChem CID
29978176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D437000 external link Add to cart
PubChem 29978176 external link
Data Source Data ID Price
TRC
D437000 external link Add to cart Please log in.
Data Source Data ID
PubChem 29978176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2599535  H Acceptors
H Donor LogD (pH = 5.5) -0.45839253 
LogD (pH = 7.4) -0.8289745  Log P -0.4509625 
Molar Refractivity 85.7686 cm3 Polarizability 31.617998 Å3
Polar Surface Area 154.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D437000 external link
A potent fluorescent compound.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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