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N-Ethylpyrrole

CAT: 0127-OR1022307Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR1022307Size:1 Each
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CAS Number
617-92-5
Purity
99%
Smiles
CCn1cccc1

Chemical Information

1-Ethylpyrrole

1H-pyrrole, 1-ethyl- has been reported in Coffea arabica with data available.

CAS Number617-92-5
PubChem CID185226
IUPAC Name1-ethylpyrrole
Molecular FormulaC6H9N
Molecular Weight95.14
XLogP1
Topological Polar Surface Area4.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Heavy Atom Count7
Formal Charge0
Complexity46
SMILES
CCN1C=CC=C1
InChI
InChI=1S/C6H9N/c1-2-7-5-3-4-6-7/h3-6H,2H2,1H3
InChIKey
VPUAYOJTHRDUTK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Ethylpyrrole
CAS: 617-92-5
CID: 185226
Formula: C6H9N
MW: 95.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight95.14
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Exact Mass95.073499291
Monoisotopic Mass95.073499291
Topological Polar Surface Area4.9 Ų
Heavy Atom Count7
Formal Charge0
Complexity46.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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