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MFCD00026847 molecular structure
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ethyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

ChemBase ID: 90905
Molecular Formular: C14H16N2O2
Molecular Mass: 244.28904
Monoisotopic Mass: 244.12117776
SMILES and InChIs

SMILES:
N(c1ccc(cc1)/C=C(/C(=O)OCC)\C#N)(C)C
Canonical SMILES:
CCOC(=O)/C(=C/c1ccc(cc1)N(C)C)/C#N
InChI:
InChI=1S/C14H16N2O2/c1-4-18-14(17)12(10-15)9-11-5-7-13(8-6-11)16(2)3/h5-9H,4H2,1-3H3
InChIKey:
UWWFWHASAAPOLK-UHFFFAOYSA-N

Cite this record

CBID:90905 http://www.chembase.cn/molecule-90905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
IUPAC Traditional name
ethyl 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
Synonyms
Ethyl 2-cyano-4'-(dimethylamino)cinnamate
MDL Number
MFCD00026847
PubChem SID
162077614
PubChem CID
668189

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 668189 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7538273  LogD (pH = 7.4) 2.7915218 
Log P 2.7920241  Molar Refractivity 72.0598 cm3
Polarizability 26.632599 Å3 Polar Surface Area 53.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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