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51984-71-5 molecular structure
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ethyl 2-methyl-5-nitropyridine-3-carboxylate

ChemBase ID: 66790
Molecular Formular: C9H10N2O4
Molecular Mass: 210.1867
Monoisotopic Mass: 210.06405681
SMILES and InChIs

SMILES:
c1(c(cc(cn1)[N+](=O)[O-])C(=O)OCC)C
Canonical SMILES:
[O-][N+](=O)c1cc(C(=O)OCC)c(nc1)C
InChI:
InChI=1S/C9H10N2O4/c1-3-15-9(12)8-4-7(11(13)14)5-10-6(8)2/h4-5H,3H2,1-2H3
InChIKey:
PBYXNPIXRRSBFZ-UHFFFAOYSA-N

Cite this record

CBID:66790 http://www.chembase.cn/molecule-66790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-methyl-5-nitropyridine-3-carboxylate
IUPAC Traditional name
ethyl 2-methyl-5-nitropyridine-3-carboxylate
Synonyms
Ethyl 2-methyl-5-nitro-3-pyridinecarboxylate
ethyl 2-methyl-5-nitronicotinate
CAS Number
51984-71-5
MDL Number
MFCD00753850
PubChem SID
162032526
PubChem CID
287239

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1872125  LogD (pH = 7.4) 1.1872127 
Log P 1.1872127  Molar Refractivity 51.587 cm3
Polarizability 19.444233 Å3 Polar Surface Area 82.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63 - 65°C expand Show data source
Hydrophobicity(logP)
1.619 expand Show data source
Storage Warning
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
95+% expand Show data source
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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