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MFCD09702227 molecular structure
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2-amino-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-pyrrole-3-carboxamide

ChemBase ID: 280215
Molecular Formular: C8H13N3O2
Molecular Mass: 183.20772
Monoisotopic Mass: 183.10077667
SMILES and InChIs

SMILES:
C1(=C(NC(C1=O)C(C)C)N)C(=O)N
Canonical SMILES:
CC(C1NC(=C(C1=O)C(=O)N)N)C
InChI:
InChI=1S/C8H13N3O2/c1-3(2)5-6(12)4(8(10)13)7(9)11-5/h3,5,11H,9H2,1-2H3,(H2,10,13)
InChIKey:
OMHXXURZUZHQEJ-UHFFFAOYSA-N

Cite this record

CBID:280215 http://www.chembase.cn/molecule-280215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-pyrrole-3-carboxamide
IUPAC Traditional name
2-amino-5-isopropyl-4-oxo-1,5-dihydropyrrole-3-carboxamide
Synonyms
2-amino-5-isopropyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide
MDL Number
MFCD09702227
PubChem SID
180665746
PubChem CID
16228866

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87305 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228866 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.2073407  H Acceptors
H Donor LogD (pH = 5.5) -0.43167743 
LogD (pH = 7.4) -1.5686126  Log P -0.35365057 
Molar Refractivity 57.0152 cm3 Polarizability 18.106443 Å3
Polar Surface Area 98.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.072 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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