Home > Compound List > Compound details
119673-49-3 molecular structure
click picture or here to close

1-(2-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

ChemBase ID: 279729
Molecular Formular: C13H12ClNO
Molecular Mass: 233.69348
Monoisotopic Mass: 233.06074169
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1c(Cl)cccc1
Canonical SMILES:
O=Cc1cc(n(c1C)c1ccccc1Cl)C
InChI:
InChI=1S/C13H12ClNO/c1-9-7-11(8-16)10(2)15(9)13-6-4-3-5-12(13)14/h3-8H,1-2H3
InChIKey:
RKUALNOCZYTDIV-UHFFFAOYSA-N

Cite this record

CBID:279729 http://www.chembase.cn/molecule-279729.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
Synonyms
1-(2-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CAS Number
119673-49-3
MDL Number
MFCD02629508
PubChem SID
164335639
PubChem CID
882440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 882440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.650434  LogD (pH = 7.4) 3.650434 
Log P 3.650434  Molar Refractivity 77.4986 cm3
Polarizability 25.605415 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)
4.629 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle