3-pyridin-1-ium-1-ylprop-2-enoic acid bromide

C8H8BrNO2 — CID 71832780

IUPAC3-pyridin-1-ium-1-ylprop-2-enoic acid bromide
SMILESO=C(O)C=C[n+]1ccccc1.[Br-]
InChIInChI=1S/C8H7NO2.BrH/c10-8(11)4-7-9-5-2-1-3-6-9;/h1-7H;1H
InChIKeyYTTDKTMDAGEOHP-UHFFFAOYSA-N
MW230.06 g/mol
LogP-2.47
Rot. Bonds2

About 3-pyridin-1-ium-1-ylprop-2-enoic acid bromide

3-pyridin-1-ium-1-ylprop-2-enoic acid bromide (PubChem CID 71832780) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 3-pyridin-1-ium-1-ylprop-2-enoic acid bromide.

Molecular Properties

Compound Name3-pyridin-1-ium-1-ylprop-2-enoic acid bromide
PubChem CID71832780
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name3-pyridin-1-ium-1-ylprop-2-enoic acid bromide
SMILESO=C(O)C=C[n+]1ccccc1.[Br-]
InChIInChI=1S/C8H7NO2.BrH/c10-8(11)4-7-9-5-2-1-3-6-9;/h1-7H;1H
InChIKeyYTTDKTMDAGEOHP-UHFFFAOYSA-N
XLogP-2.47
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 5-2.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-pyridin-1-ium-1-ylprop-2-enoic acid bromide with MolForge

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

Launch Full Analysis

Related Compounds

3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid
CID 4063756
(E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one
CID 6041695
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
CID 76552400
CID 76552400
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
(Z)-but-2-enedioic acid;hydrate
CID 86620054
tris(but-2-enedioic acid);hydrate
CID 173409563
azane;bis((E)-but-2-enedioic acid)
CID 87996706
but-2-enedioic acid;dihydrate
CID 76541248

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-1-ium-1-ylprop-2-enoic acid bromide?
The IUPAC name of 3-pyridin-1-ium-1-ylprop-2-enoic acid bromide (CID 71832780) is 3-pyridin-1-ium-1-ylprop-2-enoic acid bromide.
What is the SMILES notation for 3-pyridin-1-ium-1-ylprop-2-enoic acid bromide?
The canonical SMILES for 3-pyridin-1-ium-1-ylprop-2-enoic acid bromide is O=C(O)C=C[n+]1ccccc1.[Br-].
What is the InChIKey of 3-pyridin-1-ium-1-ylprop-2-enoic acid bromide?
The InChIKey is YTTDKTMDAGEOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.BrH/c10-8(11)4-7-9-5-2-1-3-6-9;/h1-7H;1H.
What are the key properties of 3-pyridin-1-ium-1-ylprop-2-enoic acid bromide?
3-pyridin-1-ium-1-ylprop-2-enoic acid bromide has a molecular weight of 230.06 g/mol, XLogP of -2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-1-ium-1-ylprop-2-enoic acid bromide is sourced from PubChem (CID 71832780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).