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887352-46-7 molecular structure
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3-(2-amino-3,5-dimethyl-4,6-dioxocyclohex-1-en-1-yl)-3-oxopropanenitrile

ChemBase ID: 160037
Molecular Formular: C11H12N2O3
Molecular Mass: 220.22458
Monoisotopic Mass: 220.08479225
SMILES and InChIs

SMILES:
C1(=O)C(C(=O)C(C(=C1C(=O)CC#N)N)C)C
Canonical SMILES:
N#CCC(=O)C1=C(N)C(C)C(=O)C(C1=O)C
InChI:
InChI=1S/C11H12N2O3/c1-5-9(13)8(7(14)3-4-12)11(16)6(2)10(5)15/h5-6H,3,13H2,1-2H3
InChIKey:
YJDOQFGQCLRVPX-UHFFFAOYSA-N

Cite this record

CBID:160037 http://www.chembase.cn/molecule-160037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-amino-3,5-dimethyl-4,6-dioxocyclohex-1-en-1-yl)-3-oxopropanenitrile
IUPAC Traditional name
3-(2-amino-3,5-dimethyl-4,6-dioxocyclohex-1-en-1-yl)-3-oxopropanenitrile
Synonyms
2-Amino-3,5-dimethyl-β,4,6-trioxo-1-cyclohexene-1-propanenitrile
CAS Number
887352-46-7
PubChem SID
162254172
PubChem CID
46780252

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A605175 external link Add to cart
PubChem 46780252 external link
Data Source Data ID Price
TRC
A605175 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780252 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.113041  H Acceptors
H Donor LogD (pH = 5.5) 0.46044457 
LogD (pH = 7.4) 0.38745925  Log P 0.46372506 
Molar Refractivity 57.6815 cm3 Polarizability 21.293879 Å3
Polar Surface Area 101.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Solid expand Show data source
Melting Point
250-251°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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