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842972-67-2 molecular structure
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1-(pyridin-4-yl)-1H-pyrrole-2-carbaldehyde

ChemBase ID: 17247
Molecular Formular: C10H8N2O
Molecular Mass: 172.18332
Monoisotopic Mass: 172.06366289
SMILES and InChIs

SMILES:
n1(c2ccncc2)c(ccc1)C=O
Canonical SMILES:
O=Cc1cccn1c1ccncc1
InChI:
InChI=1S/C10H8N2O/c13-8-10-2-1-7-12(10)9-3-5-11-6-4-9/h1-8H
InChIKey:
SHQQYLBZQFXVFW-UHFFFAOYSA-N

Cite this record

CBID:17247 http://www.chembase.cn/molecule-17247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-4-yl)-1H-pyrrole-2-carbaldehyde
IUPAC Traditional name
1-(pyridin-4-yl)pyrrole-2-carbaldehyde
Synonyms
1-Pyridin-4-yl-1H-pyrrole-2-carbaldehyde
1-(pyridin-4-yl)-1H-pyrrole-2-carbaldehyde
1-(4-pyridinyl)-1H-pyrrole-2-carbaldehyde
CAS Number
842972-67-2
MDL Number
MFCD07186449
PubChem SID
160980554
PubChem CID
3159703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3159703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3750849  LogD (pH = 7.4) 0.7839419 
Log P 1.3495954  Molar Refractivity 60.115 cm3
Polarizability 19.308685 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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