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14794-06-0 molecular structure
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ethyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate

ChemBase ID: 61259
Molecular Formular: C13H11NO4
Molecular Mass: 245.23074
Monoisotopic Mass: 245.06880784
SMILES and InChIs

SMILES:
N1(C(=O)C=CC1=O)c1ccc(C(=O)OCC)cc1
Canonical SMILES:
CCOC(=O)c1ccc(cc1)N1C(=O)C=CC1=O
InChI:
InChI=1S/C13H11NO4/c1-2-18-13(17)9-3-5-10(6-4-9)14-11(15)7-8-12(14)16/h3-8H,2H2,1H3
InChIKey:
DISBFDYIBYWYJZ-UHFFFAOYSA-N

Cite this record

CBID:61259 http://www.chembase.cn/molecule-61259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate
IUPAC Traditional name
ethyl 4-(2,5-dioxopyrrol-1-yl)benzoate
Synonyms
Ethyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate
Ethyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-benzoate
CAS Number
14794-06-0
MDL Number
MFCD00022580
PubChem SID
162027000
PubChem CID
286520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 286520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6060157  LogD (pH = 7.4) 1.6060165 
Log P 1.6060165  Molar Refractivity 64.7996 cm3
Polarizability 24.291002 Å3 Polar Surface Area 63.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.157 expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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