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1072-82-8 molecular structure
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1-(1H-pyrrol-3-yl)ethan-1-one

ChemBase ID: 74648
Molecular Formular: C6H7NO
Molecular Mass: 109.12588
Monoisotopic Mass: 109.05276385
SMILES and InChIs

SMILES:
[nH]1ccc(c1)C(=O)C
Canonical SMILES:
CC(=O)c1c[nH]cc1
InChI:
InChI=1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3
InChIKey:
KHHSXHXUQVNBGA-UHFFFAOYSA-N

Cite this record

CBID:74648 http://www.chembase.cn/molecule-74648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1H-pyrrol-3-yl)ethan-1-one
IUPAC Traditional name
1-(1H-pyrrol-3-yl)ethanone
Synonyms
3-Acetyl-1H-pyrrole
1-(1H-pyrrol-3-yl)ethan-1-one
Methyl 3-pyrrolyl ketone
3-Acetylpyrrole
3-ACETYLPYRROLE
3-乙酰基吡咯
CAS Number
1072-82-8
EC Number
000-000-0
MDL Number
MFCD00067759
Beilstein Number
107151
PubChem SID
162039567
PubChem CID
2737793

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.733943  H Acceptors
H Donor LogD (pH = 5.5) 0.61077744 
LogD (pH = 7.4) 0.61077744  Log P 0.61077744 
Molar Refractivity 31.2196 cm3 Polarizability 11.773744 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108 - 110°C expand Show data source
110-114°C expand Show data source
Hydrophobicity(logP)
0.595 expand Show data source
Storage Warning
Irritant expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
97% 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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