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6635-31-0 molecular structure
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5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylic acid

ChemBase ID: 116511
Molecular Formular: C6H4N2O5
Molecular Mass: 184.10636
Monoisotopic Mass: 184.01202124
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])cc(c[nH]c1=O)C(=O)O
Canonical SMILES:
[O-][N+](=O)c1cc(c[nH]c1=O)C(=O)O
InChI:
InChI=1S/C6H4N2O5/c9-5-4(8(12)13)1-3(2-7-5)6(10)11/h1-2H,(H,7,9)(H,10,11)
InChIKey:
VJMXJGVEVASJOD-UHFFFAOYSA-N

Cite this record

CBID:116511 http://www.chembase.cn/molecule-116511.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
5-nitro-6-oxo-1H-pyridine-3-carboxylic acid
Synonyms
5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CAS Number
6635-31-0
MDL Number
MFCD07357263
PubChem SID
162102406
PubChem CID
243019

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F2147-0229 external link Add to cart Please log in.
Data Source Data ID
PubChem 243019 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7264335  H Acceptors
H Donor LogD (pH = 5.5) -3.4914389 
LogD (pH = 7.4) -4.3068705  Log P -0.78709596 
Molar Refractivity 40.3382 cm3 Polarizability 14.541796 Å3
Polar Surface Area 112.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.051 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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