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347331-84-4 molecular structure
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1-(4-bromo-3-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

ChemBase ID: 279895
Molecular Formular: C14H14BrNO
Molecular Mass: 292.17106
Monoisotopic Mass: 291.02587607
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1cc(c(cc1)Br)C
Canonical SMILES:
O=Cc1cc(n(c1C)c1ccc(c(c1)C)Br)C
InChI:
InChI=1S/C14H14BrNO/c1-9-6-13(4-5-14(9)15)16-10(2)7-12(8-17)11(16)3/h4-8H,1-3H3
InChIKey:
IPDHOFOKIBKZRN-UHFFFAOYSA-N

Cite this record

CBID:279895 http://www.chembase.cn/molecule-279895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromo-3-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
Synonyms
1-(4-bromo-3-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CAS Number
347331-84-4
MDL Number
MFCD02215353
PubChem SID
164335805
PubChem CID
626026

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 626026 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.328563  LogD (pH = 7.4) 4.328563 
Log P 4.328563  Molar Refractivity 85.3578 cm3
Polarizability 28.190416 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
5.278 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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