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327060-71-9 molecular structure
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2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-carbaldehyde

ChemBase ID: 230716
Molecular Formular: C14H15NO
Molecular Mass: 213.275
Monoisotopic Mass: 213.11536411
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1ccc(cc1)C
Canonical SMILES:
O=Cc1cc(n(c1C)c1ccc(cc1)C)C
InChI:
InChI=1S/C14H15NO/c1-10-4-6-14(7-5-10)15-11(2)8-13(9-16)12(15)3/h4-9H,1-3H3
InChIKey:
YGUWNSYHYBHIIC-UHFFFAOYSA-N

Cite this record

CBID:230716 http://www.chembase.cn/molecule-230716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbaldehyde
Synonyms
2,5-Dimethyl-1-p-tolyl-1H-pyrrole-3-carbaldehyde
CAS Number
327060-71-9
MDL Number
MFCD00858195
PubChem SID
164286626
PubChem CID
818156

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04086 external link Add to cart Please log in.
Data Source Data ID
PubChem 818156 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7335  LogD (pH = 7.4) 2.7335 
Log P 2.7335  Molar Refractivity 77.735 cm3
Polarizability 25.532642 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
102 - 104°C expand Show data source
Hydrophobicity(logP)
4.196 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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