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13691-26-4 molecular structure
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1-(4-nitrophenyl)pyrrolidin-2-one

ChemBase ID: 42019
Molecular Formular: C10H10N2O3
Molecular Mass: 206.198
Monoisotopic Mass: 206.06914219
SMILES and InChIs

SMILES:
C1CCN(C1=O)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
O=C1CCCN1c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C10H10N2O3/c13-10-2-1-7-11(10)8-3-5-9(6-4-8)12(14)15/h3-6H,1-2,7H2
InChIKey:
YYYMDBUHBOEDTC-UHFFFAOYSA-N

Cite this record

CBID:42019 http://www.chembase.cn/molecule-42019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-nitrophenyl)pyrrolidin-2-one
IUPAC Traditional name
1-(4-nitrophenyl)pyrrolidin-2-one
Synonyms
1-(4-Nitrophenyl)-2-pyrrolidinone
1-(4-nitrophenyl)pyrrolidin-2-one
CAS Number
13691-26-4
MDL Number
MFCD00138492
PubChem SID
162046782
PubChem CID
299328

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2420094  LogD (pH = 7.4) 1.2420094 
Log P 1.2420094  Molar Refractivity 53.2527 cm3
Polarizability 20.07306 Å3 Polar Surface Area 63.45 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119 - 121°C expand Show data source
129 - 130 °C expand Show data source
129-130°C expand Show data source
Hydrophobicity(logP)
2.145 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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