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2853-29-4 molecular structure
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ethyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate

ChemBase ID: 806318
Molecular Formular: C8H10N2O4
Molecular Mass: 198.176
Monoisotopic Mass: 198.06405681
SMILES and InChIs

SMILES:
n1(c(cc(c1)[N+](=O)[O-])C(=O)OCC)C
Canonical SMILES:
[O-][N+](=O)c1cc(n(c1)C)C(=O)OCC
InChI:
InChI=1S/C8H10N2O4/c1-3-14-8(11)7-4-6(10(12)13)5-9(7)2/h4-5H,3H2,1-2H3
InChIKey:
XOLGKCDCFJPOEY-UHFFFAOYSA-N

Cite this record

CBID:806318 http://www.chembase.cn/molecule-806318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate
IUPAC Traditional name
ethyl 1-methyl-4-nitropyrrole-2-carboxylate
Synonyms
ETHYL 1-METHYL-4-NITRO-1H-PYRROLE-2-CARBOXYLATE
CAS Number
2853-29-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23804 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23804 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4970763  LogD (pH = 7.4) 1.4970763 
Log P 1.4970763  Molar Refractivity 48.6854 cm3
Polarizability 18.074213 Å3 Polar Surface Area 74.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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