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113715-23-4 molecular structure
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N-(4-cyanophenyl)-2-methylpropanamide

ChemBase ID: 253281
Molecular Formular: C11H12N2O
Molecular Mass: 188.22578
Monoisotopic Mass: 188.09496301
SMILES and InChIs

SMILES:
C(=O)(Nc1ccc(C#N)cc1)C(C)C
Canonical SMILES:
CC(C(=O)Nc1ccc(cc1)C#N)C
InChI:
InChI=1S/C11H12N2O/c1-8(2)11(14)13-10-5-3-9(7-12)4-6-10/h3-6,8H,1-2H3,(H,13,14)
InChIKey:
WQZFOMXBTXLFNS-UHFFFAOYSA-N

Cite this record

CBID:253281 http://www.chembase.cn/molecule-253281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-cyanophenyl)-2-methylpropanamide
IUPAC Traditional name
N-(4-cyanophenyl)-2-methylpropanamide
Synonyms
N-(4-cyanophenyl)-2-methylpropanamide
CAS Number
113715-23-4
MDL Number
MFCD09040418
PubChem SID
164309191
PubChem CID
16227730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-26821 external link Add to cart Please log in.
Data Source Data ID
PubChem 16227730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.76429  H Acceptors
H Donor LogD (pH = 5.5) 2.3105745 
LogD (pH = 7.4) 2.3105743  Log P 2.3105745 
Molar Refractivity 55.844 cm3 Polarizability 20.717686 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.03 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

INTERNET

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