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111203-08-8 molecular structure
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2-[(2E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-en-1-ylidene]propanedinitrile

ChemBase ID: 251935
Molecular Formular: C11H6N4O
Molecular Mass: 210.19154
Monoisotopic Mass: 210.05416083
SMILES and InChIs

SMILES:
c1(c(oc(c1)/C=C/C=C(C#N)C#N)N)C#N
Canonical SMILES:
N#CC(=C/C=C/c1cc(c(o1)N)C#N)C#N
InChI:
InChI=1S/C11H6N4O/c12-5-8(6-13)2-1-3-10-4-9(7-14)11(15)16-10/h1-4H,15H2/b3-1+
InChIKey:
BCTKTBOSNGKAEA-HNQUOIGGSA-N

Cite this record

CBID:251935 http://www.chembase.cn/molecule-251935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-en-1-ylidene]propanedinitrile
IUPAC Traditional name
2-[(2E)-3-(5-amino-4-cyanofuran-2-yl)prop-2-en-1-ylidene]propanedinitrile
Synonyms
[(2E)-3-(5-amino-4-cyano-2-furyl)prop-2-enylidene]malononitrile
CAS Number
111203-08-8
MDL Number
MFCD02068667
PubChem SID
164307845
PubChem CID
826672

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-23743 external link Add to cart Please log in.
Data Source Data ID
PubChem 826672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.964474  H Acceptors
H Donor LogD (pH = 5.5) 0.876484 
LogD (pH = 7.4) 0.876484  Log P 0.876484 
Molar Refractivity 59.4776 cm3 Polarizability 20.528795 Å3
Polar Surface Area 110.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.068 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

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