3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid

C16H14NO5+ — CID 22381076

IUPAC3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid
SMILESO=C(O)C(=O)C[n+]1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H13NO5/c18-13-4-3-12(9-14(13)19)2-1-11-5-7-17(8-6-11)10-15(20)16(21)22/h1-9H,10H2,(H2,19,21,22)/p+1
InChIKeyCNQKBVLEMTWPEI-UHFFFAOYSA-O
MW300.29 g/mol
LogP1.21
Rot. Bonds5

About 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid

3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid (PubChem CID 22381076) has the molecular formula C16H14NO5+ and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid
PubChem CID22381076
Molecular FormulaC16H14NO5+
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid
SMILESO=C(O)C(=O)C[n+]1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H13NO5/c18-13-4-3-12(9-14(13)19)2-1-11-5-7-17(8-6-11)10-15(20)16(21)22/h1-9H,10H2,(H2,19,21,22)/p+1
InChIKeyCNQKBVLEMTWPEI-UHFFFAOYSA-O
XLogP1.21
TPSA98.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoate
CID 22381083
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid
CID 13067982
4-[2-(4-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54294164
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one
CID 67804979
5-(3,4-dihydroxyphenyl)pent-4-enoic acid
CID 90882623
1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea
CID 57339937
5-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2,3-triol
CID 143585008
4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol
CID 136610654

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid?
The IUPAC name of 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid (CID 22381076) is 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid?
The canonical SMILES for 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid is O=C(O)C(=O)C[n+]1ccc(/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid?
The InChIKey is CNQKBVLEMTWPEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13NO5/c18-13-4-3-12(9-14(13)19)2-1-11-5-7-17(8-6-11)10-15(20)16(21)22/h1-9H,10H2,(H2,19,21,22)/p+1.
What are the key properties of 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid?
3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid has a molecular weight of 300.29 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-oxopropanoic acid is sourced from PubChem (CID 22381076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).