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1087610-71-6 molecular structure
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1,2,4,5-tetramethyl-1H-pyrrole-3-carbaldehyde

ChemBase ID: 123815
Molecular Formular: C9H13NO
Molecular Mass: 151.20562
Monoisotopic Mass: 151.09971404
SMILES and InChIs

SMILES:
c1(c(n(c(c1C)C)C)C)C=O
Canonical SMILES:
O=Cc1c(C)c(n(c1C)C)C
InChI:
InChI=1S/C9H13NO/c1-6-7(2)10(4)8(3)9(6)5-11/h5H,1-4H3
InChIKey:
JGQKLLSCCLQIFD-UHFFFAOYSA-N

Cite this record

CBID:123815 http://www.chembase.cn/molecule-123815.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4,5-tetramethyl-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
1,2,4,5-tetramethylpyrrole-3-carbaldehyde
Synonyms
1,2,4,5-tetramethyl-1H-pyrrole-3-carbaldehyde
CAS Number
1087610-71-6
MDL Number
MFCD13176469
PubChem SID
162218168
PubChem CID
30030204

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 30030204 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9018524  LogD (pH = 7.4) 1.9018524 
Log P 1.9018524  Molar Refractivity 47.6381 cm3
Polarizability 16.983217 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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