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878424-30-7 molecular structure
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2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrole-3-carbaldehyde

ChemBase ID: 17565
Molecular Formular: C13H14N2O
Molecular Mass: 214.26306
Monoisotopic Mass: 214.11061308
SMILES and InChIs

SMILES:
n1(c(c(cc1C)C=O)C)Cc1cccnc1
Canonical SMILES:
O=Cc1cc(n(c1C)Cc1cccnc1)C
InChI:
InChI=1S/C13H14N2O/c1-10-6-13(9-16)11(2)15(10)8-12-4-3-5-14-7-12/h3-7,9H,8H2,1-2H3
InChIKey:
QCCWCMMYKNHTOT-UHFFFAOYSA-N

Cite this record

CBID:17565 http://www.chembase.cn/molecule-17565.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbaldehyde
Synonyms
2,5-Dimethyl-1-pyridin-3-ylmethyl-1H-pyrrole-3-carbaldehyde
2,5-dimethyl-1-(3-pyridinylmethyl)-1H-pyrrole-3-carbaldehyde
2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrole-3-carbaldehyde
CAS Number
878424-30-7
MDL Number
MFCD07186504
PubChem SID
160980872
PubChem CID
3163388

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3163388 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7246892  LogD (pH = 7.4) 1.8924586 
Log P 1.8952317  Molar Refractivity 65.0526 cm3
Polarizability 23.916946 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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