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24014-19-5 molecular structure
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4-methyl-1H-pyrrole-2-carbaldehyde

ChemBase ID: 309117
Molecular Formular: C6H7NO
Molecular Mass: 109.12588
Monoisotopic Mass: 109.05276385
SMILES and InChIs

SMILES:
[nH]1c(cc(c1)C)C=O
Canonical SMILES:
Cc1cc([nH]c1)C=O
InChI:
InChI=1S/C6H7NO/c1-5-2-6(4-8)7-3-5/h2-4,7H,1H3
InChIKey:
GQIUKYUNGBBIEQ-UHFFFAOYSA-N

Cite this record

CBID:309117 http://www.chembase.cn/molecule-309117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1H-pyrrole-2-carbaldehyde
IUPAC Traditional name
4-methyl-1H-pyrrole-2-carbaldehyde
Synonyms
4-methyl-1H-pyrrole-2-carbaldehyde
CAS Number
24014-19-5
MDL Number
MFCD08235196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1990548  LogD (pH = 7.4) 1.1990548 
Log P 1.1990548  Molar Refractivity 32.3195 cm3
Polarizability 11.696902 Å3 Polar Surface Area 32.86 Å2
Acid pKa 15.177019  Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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