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327058-51-5 molecular structure
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(2E)-N-(4-bromophenyl)-3-ethoxyprop-2-enamide

ChemBase ID: 163016
Molecular Formular: C11H12BrNO2
Molecular Mass: 270.12248
Monoisotopic Mass: 269.00514063
SMILES and InChIs

SMILES:
c1cc(ccc1NC(=O)/C=C/OCC)Br
Canonical SMILES:
CCO/C=C/C(=O)Nc1ccc(cc1)Br
InChI:
InChI=1S/C11H12BrNO2/c1-2-15-8-7-11(14)13-10-5-3-9(12)4-6-10/h3-8H,2H2,1H3,(H,13,14)/b8-7+
InChIKey:
VIIWJXDWZVDVTN-BQYQJAHWSA-N

Cite this record

CBID:163016 http://www.chembase.cn/molecule-163016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-N-(4-bromophenyl)-3-ethoxyprop-2-enamide
IUPAC Traditional name
(2E)-N-(4-bromophenyl)-3-ethoxyprop-2-enamide
Synonyms
(2E)-N-(4-Bromophenyl)-3-(ethyloxy)-2-propenamide
(2E)-N-(4-Bromophenyl)-3-ethoxy-2-propenamide
CAS Number
327058-51-5
PubChem SID
162257151
PubChem CID
10635707

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B686500 external link Add to cart
PubChem 10635707 external link
Data Source Data ID Price
TRC
B686500 external link Add to cart Please log in.
Data Source Data ID
PubChem 10635707 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.188703  H Acceptors
H Donor LogD (pH = 5.5) 2.6152246 
LogD (pH = 7.4) 2.6152246  Log P 2.6152246 
Molar Refractivity 64.669 cm3 Polarizability 23.988852 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Apperance
Light Yellow Crystals expand Show data source
MSDS Link
Download expand Show data source
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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