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300557-74-8 molecular structure
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2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]ethan-1-one

ChemBase ID: 101764
Molecular Formular: C15H16ClNO
Molecular Mass: 261.74664
Monoisotopic Mass: 261.09204182
SMILES and InChIs

SMILES:
c1(c(n(c(c1)C)c1ccc(cc1)C)C)C(=O)CCl
Canonical SMILES:
ClCC(=O)c1cc(n(c1C)c1ccc(cc1)C)C
InChI:
InChI=1S/C15H16ClNO/c1-10-4-6-13(7-5-10)17-11(2)8-14(12(17)3)15(18)9-16/h4-8H,9H2,1-3H3
InChIKey:
BAEXXXPZKCRCQD-UHFFFAOYSA-N

Cite this record

CBID:101764 http://www.chembase.cn/molecule-101764.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]ethan-1-one
IUPAC Traditional name
2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
Synonyms
2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]-1-ethanone
CAS Number
300557-74-8
MDL Number
MFCD01184046
PubChem SID
162089173
PubChem CID
2794753

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2794753 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.319805  H Acceptors
H Donor LogD (pH = 5.5) 2.9576 
LogD (pH = 7.4) 2.9575999  Log P 2.9576 
Molar Refractivity 86.307 cm3 Polarizability 29.15438 Å3
Polar Surface Area 22.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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