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104501-02-2 molecular structure
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1-(prop-2-yn-1-yl)-1H-pyrrole-2-carbaldehyde

ChemBase ID: 308601
Molecular Formular: C8H7NO
Molecular Mass: 133.14728
Monoisotopic Mass: 133.05276385
SMILES and InChIs

SMILES:
n1(c(ccc1)C=O)CC#C
Canonical SMILES:
C#CCn1cccc1C=O
InChI:
InChI=1S/C8H7NO/c1-2-5-9-6-3-4-8(9)7-10/h1,3-4,6-7H,5H2
InChIKey:
PTGZZDLIHWQCBN-UHFFFAOYSA-N

Cite this record

CBID:308601 http://www.chembase.cn/molecule-308601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(prop-2-yn-1-yl)-1H-pyrrole-2-carbaldehyde
IUPAC Traditional name
1-(prop-2-yn-1-yl)pyrrole-2-carbaldehyde
Synonyms
1-(2-propyn-1-yl)-1H-pyrrole-2-carbaldehyde
CAS Number
104501-02-2
MDL Number
MFCD11695061

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1373925  LogD (pH = 7.4) 1.1373925 
Log P 1.1373925  Molar Refractivity 39.7552 cm3
Polarizability 14.357116 Å3 Polar Surface Area 22.0 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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