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24706-50-1 molecular structure
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3-(phenylamino)cyclohex-2-en-1-one

ChemBase ID: 75370
Molecular Formular: C12H13NO
Molecular Mass: 187.23772
Monoisotopic Mass: 187.09971404
SMILES and InChIs

SMILES:
N(C1=CC(=O)CCC1)c1ccccc1
Canonical SMILES:
O=C1CCCC(=C1)Nc1ccccc1
InChI:
InChI=1S/C12H13NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-3,5-6,9,13H,4,7-8H2
InChIKey:
IVONJXTZXFTWNA-UHFFFAOYSA-N

Cite this record

CBID:75370 http://www.chembase.cn/molecule-75370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(phenylamino)cyclohex-2-en-1-one
IUPAC Traditional name
3-(phenylamino)cyclohex-2-en-1-one
Synonyms
3-(Phenylamino)cyclohex-2-ene-1-one
3-(Phenylamino)cyclohex-2-ene-1-one
3-Anilino-2-cyclohexen-1-one
3-苯胺基-2-环己烯-1-酮
CAS Number
24706-50-1
MDL Number
MFCD00082654
Beilstein Number
2103381
PubChem SID
162040288
PubChem CID
98795

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 98795 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.539309  H Acceptors
H Donor LogD (pH = 5.5) 2.0935605 
LogD (pH = 7.4) 2.0935652  Log P 2.0935652 
Molar Refractivity 59.3775 cm3 Polarizability 21.625895 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
176-178°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
GW7600000 expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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