5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid

C16H16NO3+ — CID 59693534

IUPAC5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid
SMILESCC[n+]1ccccc1C=Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C16H15NO3/c1-2-17-10-4-3-5-13(17)8-6-12-7-9-15(18)14(11-12)16(19)20/h3-11H,2H2,1H3,(H,19,20)/p+1
InChIKeyLYMRROHTDBJOQY-UHFFFAOYSA-O
MW270.31 g/mol
LogP2.57
Rot. Bonds4

About 5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid

5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid (PubChem CID 59693534) has the molecular formula C16H16NO3+ and a molecular weight of 270.31 g/mol. Its IUPAC name is 5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid
PubChem CID59693534
Molecular FormulaC16H16NO3+
Molecular Weight270.31 g/mol
Exact Mass270.11
IUPAC Name5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid
SMILESCC[n+]1ccccc1C=Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C16H15NO3/c1-2-17-10-4-3-5-13(17)8-6-12-7-9-15(18)14(11-12)16(19)20/h3-11H,2H2,1H3,(H,19,20)/p+1
InChIKeyLYMRROHTDBJOQY-UHFFFAOYSA-O
XLogP2.57
TPSA61.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]phenyl]ethenyl]-2-hydroxybenzoic acid
CID 54231084
2-[2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride
CID 82026061
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium
CID 5105203
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide
CID 45049537
5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid
CID 54009413
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hydroxybenzoic acid
CID 59595410
1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one
CID 11014539
1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium
CID 6140494
3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
CID 82026009
2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride
CID 82026320
1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide
CID 11014538

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid (CID 59693534) is 5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid is CC[n+]1ccccc1C=Cc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid?
The InChIKey is LYMRROHTDBJOQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15NO3/c1-2-17-10-4-3-5-13(17)8-6-12-7-9-15(18)14(11-12)16(19)20/h3-11H,2H2,1H3,(H,19,20)/p+1.
What are the key properties of 5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid?
5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid has a molecular weight of 270.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 59693534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).