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1562-12-5 molecular structure
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1-amino-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

ChemBase ID: 21620
Molecular Formular: C8H9N3O
Molecular Mass: 163.17656
Monoisotopic Mass: 163.07456192
SMILES and InChIs

SMILES:
c1(c(=O)n(c(cc1C)C)N)C#N
Canonical SMILES:
N#Cc1c(C)cc(n(c1=O)N)C
InChI:
InChI=1S/C8H9N3O/c1-5-3-6(2)11(10)8(12)7(5)4-9/h3H,10H2,1-2H3
InChIKey:
IOUFHSGKGXNGDO-UHFFFAOYSA-N

Cite this record

CBID:21620 http://www.chembase.cn/molecule-21620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
IUPAC Traditional name
1-amino-4,6-dimethyl-2-oxopyridine-3-carbonitrile
Synonyms
1-amino-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
1-Amino-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
CAS Number
1562-12-5
MDL Number
MFCD00086187
PubChem SID
160984927
PubChem CID
351276

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.02287061  LogD (pH = 7.4) -0.022328109 
Log P -0.022321189  Molar Refractivity 47.6841 cm3
Polarizability 16.744776 Å3 Polar Surface Area 70.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164 - 166°C expand Show data source
Hydrophobicity(logP)
0.317 expand Show data source
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
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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