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13169-71-6 molecular structure
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2-(4-chlorobenzoyl)-1H-pyrrole

ChemBase ID: 815874
Molecular Formular: C11H8ClNO
Molecular Mass: 205.64032
Monoisotopic Mass: 205.02944156
SMILES and InChIs

SMILES:
C(=O)(c1[nH]ccc1)c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)C(=O)c1ccc[nH]1
InChI:
InChI=1S/C11H8ClNO/c12-9-5-3-8(4-6-9)11(14)10-2-1-7-13-10/h1-7,13H
InChIKey:
YTVORWPYOKKVAM-UHFFFAOYSA-N

Cite this record

CBID:815874 http://www.chembase.cn/molecule-815874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorobenzoyl)-1H-pyrrole
IUPAC Traditional name
2-(4-chlorobenzoyl)-1H-pyrrole
Synonyms
(4-CHLOROPHENYL)(1H-PYRROL-2-YL)METHANONE
CAS Number
13169-71-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38971 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O38971 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.952938  H Acceptors
H Donor LogD (pH = 5.5) 3.0365288 
LogD (pH = 7.4) 3.0365286  Log P 3.0365288 
Molar Refractivity 56.0746 cm3 Polarizability 21.553562 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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