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MFCD00189382 molecular structure
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(2E)-3-(2-cyanophenyl)prop-2-enoic acid

ChemBase ID: 252425
Molecular Formular: C10H7NO2
Molecular Mass: 173.16808
Monoisotopic Mass: 173.04767847
SMILES and InChIs

SMILES:
N#Cc1c(/C=C/C(=O)O)cccc1
Canonical SMILES:
N#Cc1ccccc1/C=C/C(=O)O
InChI:
InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5+
InChIKey:
HQVOPXGNHGTKOD-AATRIKPKSA-N

Cite this record

CBID:252425 http://www.chembase.cn/molecule-252425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2-cyanophenyl)prop-2-enoic acid
IUPAC Traditional name
2-cyanocinnamic acid
Synonyms
(2E)-3-(2-cyanophenyl)acrylic acid
MDL Number
MFCD00189382
PubChem SID
164308335
PubChem CID
785072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-24714 external link Add to cart Please log in.
Data Source Data ID
PubChem 785072 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3438356  H Acceptors
H Donor LogD (pH = 5.5) -1.010974 
LogD (pH = 7.4) -1.5245625  Log P 1.9921825 
Molar Refractivity 48.7815 cm3 Polarizability 18.026318 Å3
Polar Surface Area 61.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
255 - 257°C expand Show data source
Hydrophobicity(logP)
1.672 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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