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428467-92-9 molecular structure
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1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

ChemBase ID: 230979
Molecular Formular: C13H12ClNO
Molecular Mass: 233.69348
Monoisotopic Mass: 233.06074169
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1cc(Cl)ccc1
Canonical SMILES:
O=Cc1cc(n(c1C)c1cccc(c1)Cl)C
InChI:
InChI=1S/C13H12ClNO/c1-9-6-11(8-16)10(2)15(9)13-5-3-4-12(14)7-13/h3-8H,1-2H3
InChIKey:
OHUJFCXYVKQJKN-UHFFFAOYSA-N

Cite this record

CBID:230979 http://www.chembase.cn/molecule-230979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
Synonyms
1-(3-Chloro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CAS Number
428467-92-9
MDL Number
MFCD02605041
PubChem SID
164286889
PubChem CID
882932

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04501 external link Add to cart Please log in.
Data Source Data ID
PubChem 882932 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7843  LogD (pH = 7.4) 2.7843 
Log P 2.7843  Molar Refractivity 77.4986 cm3
Polarizability 25.595688 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.429 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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