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34921-76-1 molecular structure
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N-(4-cyano-2-ethylphenyl)acetamide

ChemBase ID: 91321
Molecular Formular: C11H12N2O
Molecular Mass: 188.22578
Monoisotopic Mass: 188.09496301
SMILES and InChIs

SMILES:
N#Cc1cc(c(cc1)NC(=O)C)CC
Canonical SMILES:
CCc1cc(C#N)ccc1NC(=O)C
InChI:
InChI=1S/C11H12N2O/c1-3-10-6-9(7-12)4-5-11(10)13-8(2)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKey:
SQBQTZGZKSMASP-UHFFFAOYSA-N

Cite this record

CBID:91321 http://www.chembase.cn/molecule-91321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-cyano-2-ethylphenyl)acetamide
IUPAC Traditional name
N-(4-cyano-2-ethylphenyl)acetamide
Synonyms
4-Acetamido-3-ethylbenzonitrile
N1-(4-cyano-2-ethylphenyl)acetamide
CAS Number
34921-76-1
MDL Number
MFCD00221461
PubChem SID
162078025
PubChem CID
2735222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.128548  H Acceptors
H Donor LogD (pH = 5.5) 2.0250425 
LogD (pH = 7.4) 2.0250423  Log P 2.0250425 
Molar Refractivity 56.2848 cm3 Polarizability 20.640373 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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