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5396-71-4 molecular structure
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ethyl (2E)-3-(3-nitrophenyl)prop-2-enoate

ChemBase ID: 287230
Molecular Formular: C11H11NO4
Molecular Mass: 221.20934
Monoisotopic Mass: 221.06880784
SMILES and InChIs

SMILES:
O=C(OCC)/C=C/c1cccc([N+](=O)[O-])c1
Canonical SMILES:
CCOC(=O)/C=C/c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C11H11NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3/b7-6+
InChIKey:
QZEPRSLOWNHADS-VOTSOKGWSA-N

Cite this record

CBID:287230 http://www.chembase.cn/molecule-287230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2E)-3-(3-nitrophenyl)prop-2-enoate
IUPAC Traditional name
ethyl (2E)-3-(3-nitrophenyl)prop-2-enoate
Synonyms
3-Nitrocinnamic acid ethyl ester
Ethyl 3-nitrocinnamate
Ethyl 3-(3-nitrophenyl)acrylate
3-硝基肉桂酸乙酯
CAS Number
5396-71-4
EC Number
226-415-9
MDL Number
MFCD00017027
Beilstein Number
2618102
PubChem SID
180672761
PubChem CID
5354248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5354248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 2.812106  LogD (pH = 7.4) 2.812106 
Log P 2.812106  Molar Refractivity 58.8981 cm3
Polarizability 22.02457 Å3 Polar Surface Area 69.44 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74-76°C expand Show data source
TSCA Listed
expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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