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864075-95-6 molecular structure
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3-(5-nitropyridin-2-yl)benzoic acid

ChemBase ID: 66424
Molecular Formular: C12H8N2O4
Molecular Mass: 244.20292
Monoisotopic Mass: 244.04840675
SMILES and InChIs

SMILES:
C(=O)(c1cc(ccc1)c1ccc(cn1)[N+](=O)[O-])O
Canonical SMILES:
[O-][N+](=O)c1ccc(nc1)c1cccc(c1)C(=O)O
InChI:
InChI=1S/C12H8N2O4/c15-12(16)9-3-1-2-8(6-9)11-5-4-10(7-13-11)14(17)18/h1-7H,(H,15,16)
InChIKey:
NLHLQKGYMCYSQS-UHFFFAOYSA-N

Cite this record

CBID:66424 http://www.chembase.cn/molecule-66424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-nitropyridin-2-yl)benzoic acid
IUPAC Traditional name
3-(5-nitropyridin-2-yl)benzoic acid
Synonyms
3-(5-Nitropyridin-2-yl)benzoic acid
CAS Number
864075-95-6
MDL Number
MFCD05864815
PubChem SID
162032162
PubChem CID
45036850

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45036850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9557726  H Acceptors
H Donor LogD (pH = 5.5) 0.83421254 
LogD (pH = 7.4) -0.7976785  Log P 2.3862162 
Molar Refractivity 62.242 cm3 Polarizability 24.581717 Å3
Polar Surface Area 93.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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