4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide

C16H16BrNO — CID 66868635

IUPAC4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide
SMILESC=CC[n+]1ccc(/C=C/c2ccc(O)cc2)cc1.[Br-]
InChIInChI=1S/C16H15NO.BrH/c1-2-11-17-12-9-15(10-13-17)4-3-14-5-7-16(18)8-6-14;/h2-10,12-13H,1,11H2;1H
InChIKeyIZHCNRFEXWQETF-UHFFFAOYSA-N
MW318.21 g/mol
LogP0.04
Rot. Bonds4

About 4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide

4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide (PubChem CID 66868635) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide.

Molecular Properties

Compound Name4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide
PubChem CID66868635
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide
SMILESC=CC[n+]1ccc(/C=C/c2ccc(O)cc2)cc1.[Br-]
InChIInChI=1S/C16H15NO.BrH/c1-2-11-17-12-9-15(10-13-17)4-3-14-5-7-16(18)8-6-14;/h2-10,12-13H,1,11H2;1H
InChIKeyIZHCNRFEXWQETF-UHFFFAOYSA-N
XLogP0.04
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide?
The IUPAC name of 4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide (CID 66868635) is 4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide.
What is the SMILES notation for 4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide?
The canonical SMILES for 4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide is C=CC[n+]1ccc(/C=C/c2ccc(O)cc2)cc1.[Br-].
What is the InChIKey of 4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide?
The InChIKey is IZHCNRFEXWQETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO.BrH/c1-2-11-17-12-9-15(10-13-17)4-3-14-5-7-16(18)8-6-14;/h2-10,12-13H,1,11H2;1H.
What are the key properties of 4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide?
4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide has a molecular weight of 318.21 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide is sourced from PubChem (CID 66868635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).