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MFCD00141850 molecular structure
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methyl 4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylate

ChemBase ID: 40414
Molecular Formular: C14H11Cl2NO3
Molecular Mass: 312.14804
Monoisotopic Mass: 311.01159858
SMILES and InChIs

SMILES:
c1(cc(n(c1)C)C(=O)OC)C(=O)c1c(cc(cc1)Cl)Cl
Canonical SMILES:
COC(=O)c1cc(cn1C)C(=O)c1ccc(cc1Cl)Cl
InChI:
InChI=1S/C14H11Cl2NO3/c1-17-7-8(5-12(17)14(19)20-2)13(18)10-4-3-9(15)6-11(10)16/h3-7H,1-2H3
InChIKey:
PZPQCFSHNZLEMW-UHFFFAOYSA-N

Cite this record

CBID:40414 http://www.chembase.cn/molecule-40414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylate
IUPAC Traditional name
methyl 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate
Synonyms
Methyl 4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylate
MDL Number
MFCD00141850
PubChem SID
162045177
PubChem CID
2763478

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763478 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8677266  LogD (pH = 7.4) 3.8677266 
Log P 3.8677266  Molar Refractivity 77.8014 cm3
Polarizability 29.713129 Å3 Polar Surface Area 48.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107 - 109 °C expand Show data source
107-109°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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