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1563-98-0 molecular structure
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methyl 1-methyl-5-nitro-1H-imidazole-2-carboxylate

ChemBase ID: 796339
Molecular Formular: C6H7N3O4
Molecular Mass: 185.13748
Monoisotopic Mass: 185.04365572
SMILES and InChIs

SMILES:
n1(c(ncc1[N+](=O)[O-])C(=O)OC)C
Canonical SMILES:
[O-][N+](=O)c1cnc(n1C)C(=O)OC
InChI:
InChI=1S/C6H7N3O4/c1-8-4(9(11)12)3-7-5(8)6(10)13-2/h3H,1-2H3
InChIKey:
LLEABRXWBICJNJ-UHFFFAOYSA-N

Cite this record

CBID:796339 http://www.chembase.cn/molecule-796339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-methyl-5-nitro-1H-imidazole-2-carboxylate
IUPAC Traditional name
methyl 1-methyl-5-nitroimidazole-2-carboxylate
Synonyms
Methyl 1-Methyl-5-nitro-1H-iMidazole-2-carboxylate
CAS Number
1563-98-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2376 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2376 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) 0.28874886  LogD (pH = 7.4) 0.28874892 
Log P 0.28874892  Molar Refractivity 40.9858 cm3
Polarizability 15.476846 Å3 Polar Surface Area 87.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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