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83-18-1 molecular structure
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2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde

ChemBase ID: 229050
Molecular Formular: C13H13NO
Molecular Mass: 199.24842
Monoisotopic Mass: 199.09971404
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1ccccc1
Canonical SMILES:
O=Cc1cc(n(c1C)c1ccccc1)C
InChI:
InChI=1S/C13H13NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h3-9H,1-2H3
InChIKey:
LNROIXNEIZSESG-UHFFFAOYSA-N

Cite this record

CBID:229050 http://www.chembase.cn/molecule-229050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
2,5-dimethyl-1-phenylpyrrole-3-carbaldehyde
Synonyms
2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde
2,5-二甲基-1-苯基吡咯-3-甲醛
CAS Number
83-18-1
EC Number
201-458-6
MDL Number
MFCD00051494
Beilstein Number
144790
PubChem SID
164284960
PubChem CID
66515

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0463893  LogD (pH = 7.4) 3.0463893 
Log P 3.0463893  Molar Refractivity 72.6938 cm3
Polarizability 23.768475 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87-90°C expand Show data source
89 - 91°C expand Show data source
Hydrophobicity(logP)
3.697 expand Show data source
Storage Warning
Air Sensitive expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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