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36131-46-1 molecular structure
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ethyl 5-nitro-1H-pyrrole-2-carboxylate

ChemBase ID: 64619
Molecular Formular: C7H8N2O4
Molecular Mass: 184.14942
Monoisotopic Mass: 184.04840675
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])[nH]c(cc1)C(=O)OCC
Canonical SMILES:
[O-][N+](=O)c1ccc([nH]1)C(=O)OCC
InChI:
InChI=1S/C7H8N2O4/c1-2-13-7(10)5-3-4-6(8-5)9(11)12/h3-4,8H,2H2,1H3
InChIKey:
CVUNOXYEWWXPCU-UHFFFAOYSA-N

Cite this record

CBID:64619 http://www.chembase.cn/molecule-64619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-nitro-1H-pyrrole-2-carboxylate
IUPAC Traditional name
ethyl 5-nitro-1H-pyrrole-2-carboxylate
Synonyms
Ethyl 5-nitro-1H-pyrrole-2-carboxylate
2-(Ethoxycarbonyl)-5-nitro-1H-pyrrole
CAS Number
36131-46-1
MDL Number
MFCD09025771
PubChem SID
162030358
PubChem CID
12066242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12066242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.192912  H Acceptors
H Donor LogD (pH = 5.5) 0.97791404 
LogD (pH = 7.4) 0.46972173  Log P 1.3626912 
Molar Refractivity 44.0462 cm3 Polarizability 16.337933 Å3
Polar Surface Area 87.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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