(E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid

C8H7NO3 — CID 55255240

IUPAC(E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc[n+]([O-])cc1
InChIInChI=1S/C8H7NO3/c10-8(11)2-1-7-3-5-9(12)6-4-7/h1-6H,(H,10,11)/b2-1+
InChIKeyDWTLQQXGBILQCZ-OWOJBTEDSA-N
MW165.15 g/mol
LogP0.42
Rot. Bonds2

About (E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid

(E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid (PubChem CID 55255240) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is (E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid
PubChem CID55255240
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name(E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc[n+]([O-])cc1
InChIInChI=1S/C8H7NO3/c10-8(11)2-1-7-3-5-9(12)6-4-7/h1-6H,(H,10,11)/b2-1+
InChIKeyDWTLQQXGBILQCZ-OWOJBTEDSA-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'}

Analyze (E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid (CID 55255240) is (E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid is O=C(O)/C=C/c1cc[n+]([O-])cc1.
What is the InChIKey of (E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid?
The InChIKey is DWTLQQXGBILQCZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H7NO3/c10-8(11)2-1-7-3-5-9(12)6-4-7/h1-6H,(H,10,11)/b2-1+.
What are the key properties of (E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid?
(E)-3-(1-oxidopyridin-1-ium-4-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 (E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid is sourced from PubChem (CID 55255240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).