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7697-48-5 molecular structure
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2-(3-chlorobenzoyl)-1H-pyrrole

ChemBase ID: 803927
Molecular Formular: C11H8ClNO
Molecular Mass: 205.64032
Monoisotopic Mass: 205.02944156
SMILES and InChIs

SMILES:
[nH]1c(ccc1)C(=O)c1cc(ccc1)Cl
Canonical SMILES:
Clc1cccc(c1)C(=O)c1ccc[nH]1
InChI:
InChI=1S/C11H8ClNO/c12-9-4-1-3-8(7-9)11(14)10-5-2-6-13-10/h1-7,13H
InChIKey:
JNQRGIQAGKVUOK-UHFFFAOYSA-N

Cite this record

CBID:803927 http://www.chembase.cn/molecule-803927.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-chlorobenzoyl)-1H-pyrrole
IUPAC Traditional name
2-(3-chlorobenzoyl)-1H-pyrrole
Synonyms
2-(3-CHLOROBENZOYL)PYRROLE
CAS Number
7697-48-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20679 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20679 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.947782  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 21.550613 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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