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30186-39-1 molecular structure
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1-phenyl-1H-pyrrole-2-carbaldehyde

ChemBase ID: 120380
Molecular Formular: C11H9NO
Molecular Mass: 171.19526
Monoisotopic Mass: 171.06841391
SMILES and InChIs

SMILES:
n1(c(ccc1)C=O)c1ccccc1
Canonical SMILES:
O=Cc1cccn1c1ccccc1
InChI:
InChI=1S/C11H9NO/c13-9-11-7-4-8-12(11)10-5-2-1-3-6-10/h1-9H
InChIKey:
LXEQKKWJDGVPRW-UHFFFAOYSA-N

Cite this record

CBID:120380 http://www.chembase.cn/molecule-120380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-1H-pyrrole-2-carbaldehyde
IUPAC Traditional name
1-phenylpyrrole-2-carbaldehyde
Synonyms
1-phenyl-1H-pyrrole-2-carbaldehyde
CAS Number
30186-39-1
MDL Number
MFCD00457595
PubChem SID
162214733
PubChem CID
934729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 934729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.567268  LogD (pH = 7.4) 2.567268 
Log P 2.567268  Molar Refractivity 62.2719 cm3
Polarizability 20.236927 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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