2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid

C15H14NO3+ — CID 13067982

IUPAC2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1ccc(/C=C/c2cccc(O)c2)cc1
InChIInChI=1S/C15H13NO3/c17-14-3-1-2-13(10-14)5-4-12-6-8-16(9-7-12)11-15(18)19/h1-10H,11H2,(H-,17,18,19)/p+1/b5-4+
InChIKeyLTOGXJRWGBRSRE-SNAWJCMRSA-O
MW256.28 g/mol
LogP1.93
Rot. Bonds4

About 2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid

2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid (PubChem CID 13067982) has the molecular formula C15H14NO3+ and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid
PubChem CID13067982
Molecular FormulaC15H14NO3+
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1ccc(/C=C/c2cccc(O)c2)cc1
InChIInChI=1S/C15H13NO3/c17-14-3-1-2-13(10-14)5-4-12-6-8-16(9-7-12)11-15(18)19/h1-10H,11H2,(H-,17,18,19)/p+1/b5-4+
InChIKeyLTOGXJRWGBRSRE-SNAWJCMRSA-O
XLogP1.93
TPSA61.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.93
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

2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide
CID 20981637
6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid
CID 2797782
3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid
CID 22381076
3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol
CID 10372040
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
3-[(E)-2-(4-fluorophenyl)ethenyl]phenol
CID 124660787
2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid
CID 174909051
3-phenylprop-2-enyl 3-hydroxybenzoate
CID 71953563
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385
4-[2-(3-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 54100227
1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959386
1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
CID 45123596

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid (CID 13067982) is 2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid is O=C(O)C[n+]1ccc(/C=C/c2cccc(O)c2)cc1.
What is the InChIKey of 2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid?
The InChIKey is LTOGXJRWGBRSRE-SNAWJCMRSA-O. The full InChI is InChI=1S/C15H13NO3/c17-14-3-1-2-13(10-14)5-4-12-6-8-16(9-7-12)11-15(18)19/h1-10H,11H2,(H-,17,18,19)/p+1/b5-4+.
What are the key properties of 2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid?
2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid has a molecular weight of 256.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 13067982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).