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55656-95-6 molecular structure
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4-(4-methylphenyl)pyrrolidin-2-one

ChemBase ID: 117163
Molecular Formular: C11H13NO
Molecular Mass: 175.22702
Monoisotopic Mass: 175.09971404
SMILES and InChIs

SMILES:
N1C(=O)CC(c2ccc(cc2)C)C1
Canonical SMILES:
O=C1NCC(C1)c1ccc(cc1)C
InChI:
InChI=1S/C11H13NO/c1-8-2-4-9(5-3-8)10-6-11(13)12-7-10/h2-5,10H,6-7H2,1H3,(H,12,13)
InChIKey:
FSSVYVXCCKLTOQ-UHFFFAOYSA-N

Cite this record

CBID:117163 http://www.chembase.cn/molecule-117163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methylphenyl)pyrrolidin-2-one
IUPAC Traditional name
4-(4-methylphenyl)pyrrolidin-2-one
Synonyms
4-(4-methylphenyl)pyrrolidin-2-one
CAS Number
55656-95-6
MDL Number
MFCD19347434
PubChem SID
162102399
PubChem CID
12504092

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2147-1097 external link Add to cart Please log in.
Data Source Data ID
PubChem 12504092 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.833889  H Acceptors
H Donor LogD (pH = 5.5) 1.4325888 
LogD (pH = 7.4) 1.4325888  Log P 1.4325889 
Molar Refractivity 51.8657 cm3 Polarizability 19.937357 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.184 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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