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72922-61-3 molecular structure
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methyl 4-nitro-1H-indazole-6-carboxylate

ChemBase ID: 810664
Molecular Formular: C9H7N3O4
Molecular Mass: 221.16958
Monoisotopic Mass: 221.04365572
SMILES and InChIs

SMILES:
c1n[nH]c2cc(cc(c12)[N+](=O)[O-])C(=O)OC
Canonical SMILES:
[O-][N+](=O)c1cc(cc2c1cn[nH]2)C(=O)OC
InChI:
InChI=1S/C9H7N3O4/c1-16-9(13)5-2-7-6(4-10-11-7)8(3-5)12(14)15/h2-4H,1H3,(H,10,11)
InChIKey:
OIJKWHSNBQFGHC-UHFFFAOYSA-N

Cite this record

CBID:810664 http://www.chembase.cn/molecule-810664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-nitro-1H-indazole-6-carboxylate
IUPAC Traditional name
methyl 4-nitro-1H-indazole-6-carboxylate
Synonyms
METHYL-4-NITRO-1H-INDAZOLE-6-CARBOXYLATE
CAS Number
72922-61-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29392 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29392 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6793623  H Acceptors
H Donor LogD (pH = 5.5) 1.2369744 
LogD (pH = 7.4) 1.0618792  Log P 1.2397689 
Molar Refractivity 54.4189 cm3 Polarizability 21.006401 Å3
Polar Surface Area 98.12 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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