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164242323 molecular structure
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4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

ChemBase ID: 186413
Molecular Formular: C7H6N2O2
Molecular Mass: 150.13474
Monoisotopic Mass: 150.04292744
SMILES and InChIs

SMILES:
c1(c(=O)n(ccc1O)C)C#N
Canonical SMILES:
Cn1ccc(c(c1=O)C#N)O
InChI:
InChI=1S/C7H6N2O2/c1-9-3-2-6(10)5(4-8)7(9)11/h2-3,10H,1H3
InChIKey:
JOTXKBDAQVLFAX-UHFFFAOYSA-N

Cite this record

CBID:186413 http://www.chembase.cn/molecule-186413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
IUPAC Traditional name
4-hydroxy-1-methyl-2-oxopyridine-3-carbonitrile
PubChem SID
164242323
PubChem CID
54686421

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54686421 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.461675  H Acceptors
H Donor LogD (pH = 5.5) -0.35133347 
LogD (pH = 7.4) -0.61779207  Log P -0.34661698 
Molar Refractivity 39.8879 cm3 Polarizability 14.144906 Å3
Polar Surface Area 64.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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