2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium

C17H16NO2+ — CID 6081819

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium
SMILESC=CC[n+]1ccccc1/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16NO2/c1-2-10-18-11-4-3-5-15(18)8-6-14-7-9-16-17(12-14)20-13-19-16/h2-9,11-12H,1,10,13H2/q+1/b8-6+
InChIKeyNISSZJQGWYKHGZ-SOFGYWHQSA-N
MW266.32 g/mol
LogP3.06
Rot. Bonds4

About 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium (PubChem CID 6081819) has the molecular formula C17H16NO2+ and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium
PubChem CID6081819
Molecular FormulaC17H16NO2+
Molecular Weight266.32 g/mol
Exact Mass266.12
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium
SMILESC=CC[n+]1ccccc1/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16NO2/c1-2-10-18-11-4-3-5-15(18)8-6-14-7-9-16-17(12-14)20-13-19-16/h2-9,11-12H,1,10,13H2/q+1/b8-6+
InChIKeyNISSZJQGWYKHGZ-SOFGYWHQSA-N
XLogP3.06
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium
CID 6032723
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
5-(3-phenylprop-1-enyl)-1,3-benzodioxole
CID 154074400
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
(1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one
CID 134109702
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
CID 75196163
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 175653376
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide
CID 146600047
5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole
CID 58596356
4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline
CID 153491155

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium (CID 6081819) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium is C=CC[n+]1ccccc1/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium?
The InChIKey is NISSZJQGWYKHGZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H16NO2/c1-2-10-18-11-4-3-5-15(18)8-6-14-7-9-16-17(12-14)20-13-19-16/h2-9,11-12H,1,10,13H2/q+1/b8-6+.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium has a molecular weight of 266.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-prop-2-enylpyridin-1-ium is sourced from PubChem (CID 6081819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).