(E)-3-pyridin-1-ium-3-ylprop-2-enoic acid

C8H8NO2+ — CID 173424444

IUPAC(E)-3-pyridin-1-ium-3-ylprop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc[nH+]c1
InChIInChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/p+1/b4-3+
InChIKeyVUVORVXMOLQFMO-ONEGZZNKSA-O
MW150.16 g/mol
LogP0.60
Rot. Bonds2

About (E)-3-pyridin-1-ium-3-ylprop-2-enoic acid

(E)-3-pyridin-1-ium-3-ylprop-2-enoic acid (PubChem CID 173424444) has the molecular formula C8H8NO2+ and a molecular weight of 150.16 g/mol. Its IUPAC name is (E)-3-pyridin-1-ium-3-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-pyridin-1-ium-3-ylprop-2-enoic acid
PubChem CID173424444
Molecular FormulaC8H8NO2+
Molecular Weight150.16 g/mol
Exact Mass150.05
IUPAC Name(E)-3-pyridin-1-ium-3-ylprop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc[nH+]c1
InChIInChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/p+1/b4-3+
InChIKeyVUVORVXMOLQFMO-ONEGZZNKSA-O
XLogP0.60
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.16
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(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
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
ethanol;3-phenylprop-2-enoic acid
CID 158830805
diphenylmethanone;(E)-3-phenylprop-2-enoic acid
CID 70019468
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-1-ium-3-ylprop-2-enoic acid?
The IUPAC name of (E)-3-pyridin-1-ium-3-ylprop-2-enoic acid (CID 173424444) is (E)-3-pyridin-1-ium-3-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-pyridin-1-ium-3-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-pyridin-1-ium-3-ylprop-2-enoic acid is O=C(O)/C=C/c1ccc[nH+]c1.
What is the InChIKey of (E)-3-pyridin-1-ium-3-ylprop-2-enoic acid?
The InChIKey is VUVORVXMOLQFMO-ONEGZZNKSA-O. The full InChI is InChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/p+1/b4-3+.
What are the key properties of (E)-3-pyridin-1-ium-3-ylprop-2-enoic acid?
(E)-3-pyridin-1-ium-3-ylprop-2-enoic acid has a molecular weight of 150.16 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyridin-1-ium-3-ylprop-2-enoic acid is sourced from PubChem (CID 173424444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).