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86065-51-2 molecular structure
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(4-cyanophenyl)urea

ChemBase ID: 252805
Molecular Formular: C8H7N3O
Molecular Mass: 161.16068
Monoisotopic Mass: 161.05891186
SMILES and InChIs

SMILES:
C(=O)(Nc1ccc(C#N)cc1)N
Canonical SMILES:
N#Cc1ccc(cc1)NC(=O)N
InChI:
InChI=1S/C8H7N3O/c9-5-6-1-3-7(4-2-6)11-8(10)12/h1-4H,(H3,10,11,12)
InChIKey:
YLFRZTMXDWOXIO-UHFFFAOYSA-N

Cite this record

CBID:252805 http://www.chembase.cn/molecule-252805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-cyanophenyl)urea
IUPAC Traditional name
4-cyanophenylurea
Synonyms
N-(4-cyanophenyl)urea
CAS Number
86065-51-2
MDL Number
MFCD08691151
PubChem SID
164308715
PubChem CID
16227435

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-25945 external link Add to cart Please log in.
Data Source Data ID
PubChem 16227435 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.44341  H Acceptors
H Donor LogD (pH = 5.5) 0.73350686 
LogD (pH = 7.4) 0.73350644  Log P 0.73350686 
Molar Refractivity 45.3193 cm3 Polarizability 16.343317 Å3
Polar Surface Area 78.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
234 - 236°C expand Show data source
Hydrophobicity(logP)
0.98 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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