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209958-45-2 molecular structure
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3-(2-formyl-1H-pyrrol-1-yl)benzonitrile

ChemBase ID: 83129
Molecular Formular: C12H8N2O
Molecular Mass: 196.20472
Monoisotopic Mass: 196.06366289
SMILES and InChIs

SMILES:
n1(c2cccc(c2)C#N)c(ccc1)C=O
Canonical SMILES:
O=Cc1cccn1c1cccc(c1)C#N
InChI:
InChI=1S/C12H8N2O/c13-8-10-3-1-4-11(7-10)14-6-2-5-12(14)9-15/h1-7,9H
InChIKey:
VDERABPBRHOLJS-UHFFFAOYSA-N

Cite this record

CBID:83129 http://www.chembase.cn/molecule-83129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-formyl-1H-pyrrol-1-yl)benzonitrile
IUPAC Traditional name
3-(2-formylpyrrol-1-yl)benzonitrile
Synonyms
3-(2-formyl-1H-pyrrol-1-yl)benzonitrile
CAS Number
209958-45-2
MDL Number
MFCD03086206
PubChem SID
162070248
PubChem CID
2779658

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779658 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4233642  LogD (pH = 7.4) 2.4233642 
Log P 2.4233642  Molar Refractivity 67.9935 cm3
Polarizability 22.044748 Å3 Polar Surface Area 45.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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