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67475-16-5 molecular structure
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2-(N-hydroxyimino)-1-(pyridin-3-yl)ethan-1-one

ChemBase ID: 84248
Molecular Formular: C7H6N2O2
Molecular Mass: 150.13474
Monoisotopic Mass: 150.04292744
SMILES and InChIs

SMILES:
N(=C\C(=O)c1cccnc1)/O
Canonical SMILES:
O/N=C/C(=O)c1cccnc1
InChI:
InChI=1S/C7H6N2O2/c10-7(5-9-11)6-2-1-3-8-4-6/h1-5,11H
InChIKey:
MAZUXGSAOIEIIG-UHFFFAOYSA-N

Cite this record

CBID:84248 http://www.chembase.cn/molecule-84248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(N-hydroxyimino)-1-(pyridin-3-yl)ethan-1-one
IUPAC Traditional name
2-(N-hydroxyimino)-1-(pyridin-3-yl)ethanone
Synonyms
2-oxo-2-(3-pyridyl)acetaldehyde oxime
CAS Number
67475-16-5
MDL Number
MFCD00052660
PubChem SID
162071364
PubChem CID
9569643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR27096 external link Add to cart Please log in.
Data Source Data ID
PubChem 9569643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.058228  H Acceptors
H Donor LogD (pH = 5.5) 0.29087007 
LogD (pH = 7.4) -0.92133427  Log P 0.41237137 
Molar Refractivity 38.9819 cm3 Polarizability 14.617536 Å3
Polar Surface Area 62.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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