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338412-33-2 molecular structure
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2-(2-formyl-1H-pyrrol-1-yl)-4-methoxypyridine-3-carbonitrile

ChemBase ID: 297499
Molecular Formular: C12H9N3O2
Molecular Mass: 227.21876
Monoisotopic Mass: 227.06947654
SMILES and InChIs

SMILES:
COc1ccnc(c1C#N)n1cccc1C=O
Canonical SMILES:
N#Cc1c(OC)ccnc1n1cccc1C=O
InChI:
InChI=1S/C12H9N3O2/c1-17-11-4-5-14-12(10(11)7-13)15-6-2-3-9(15)8-16/h2-6,8H,1H3
InChIKey:
IKVREFKXPJNUEL-UHFFFAOYSA-N

Cite this record

CBID:297499 http://www.chembase.cn/molecule-297499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-formyl-1H-pyrrol-1-yl)-4-methoxypyridine-3-carbonitrile
IUPAC Traditional name
2-(2-formylpyrrol-1-yl)-4-methoxypyridine-3-carbonitrile
Synonyms
2-(2-Formyl-1-pyrrolyl)-4-methoxynicotinonitrile
2-(2-Formyl-1-pyrrolyl)-4-methoxypyridine-2-carbonitrile
3-Cyano-2-(2-formyl-1-pyrrolyl)-4-methoxypyridine
3-腈基-2-(2-甲酰基-1H-吡咯-1-基)-4-甲氧基吡啶
CAS Number
338412-33-2
MDL Number
MFCD00975451
PubChem SID
180683030
PubChem CID
1474325

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 1474325 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6422946  LogD (pH = 7.4) 1.6424756 
Log P 1.642478  Molar Refractivity 72.6133 cm3
Polarizability 23.013102 Å3 Polar Surface Area 67.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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