3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid

C8H7NO3 — CID 4311385

IUPAC3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc[n+]1[O-]
InChIInChI=1S/C8H7NO3/c10-8(11)5-4-7-3-1-2-6-9(7)12/h1-6H,(H,10,11)
InChIKeyLIDAOZUOTSVHSE-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.42
Rot. Bonds2

About 3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid

3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid (PubChem CID 4311385) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid
PubChem CID4311385
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc[n+]1[O-]
InChIInChI=1S/C8H7NO3/c10-8(11)5-4-7-3-1-2-6-9(7)12/h1-6H,(H,10,11)
InChIKeyLIDAOZUOTSVHSE-UHFFFAOYSA-N
XLogP0.42
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid
CID 55255240
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
N,N-dimethyl-4-[2-(1-oxidopyridin-1-ium-2-yl)ethenyl]aniline
CID 3772673
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid (CID 4311385) is 3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid is O=C(O)C=Cc1cccc[n+]1[O-].
What is the InChIKey of 3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid?
The InChIKey is LIDAOZUOTSVHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c10-8(11)5-4-7-3-1-2-6-9(7)12/h1-6H,(H,10,11).
What are the key properties of 3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid?
3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid has a molecular weight of 165.15 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid is sourced from PubChem (CID 4311385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).