3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid

C7H8NO5+ — CID 54000787

IUPAC3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid
SMILESO=C(O)C=C[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C7H7NO5/c9-5-1-2-6(10)8(5,13)4-3-7(11)12/h3-4,13H,1-2H2/p+1
InChIKeyIINSGORJDHKMAK-UHFFFAOYSA-O
MW186.14 g/mol
LogP-0.36
Rot. Bonds2

About 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid

3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid (PubChem CID 54000787) has the molecular formula C7H8NO5+ and a molecular weight of 186.14 g/mol. Its IUPAC name is 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid
PubChem CID54000787
Molecular FormulaC7H8NO5+
Molecular Weight186.14 g/mol
Exact Mass186.04
IUPAC Name3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid
SMILESO=C(O)C=C[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C7H7NO5/c9-5-1-2-6(10)8(5,13)4-3-7(11)12/h3-4,13H,1-2H2/p+1
InChIKeyIINSGORJDHKMAK-UHFFFAOYSA-O
XLogP-0.36
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.14
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-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

Related Compounds

Acrylic acid vinylpyrrolidone
CID 197163
Pyrrolidone-acrylic acid
CID 67584127
(E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoic acid
CID 19614031
3-(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)-2-methylprop-2-enoic acid
CID 53725050
3-(1-Ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid
CID 54028479
3-(2,5-Dioxopyrrolidin-1-yl)prop-2-enoic acid
CID 66989470
3-(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate
CID 88665188
Hydrogen peroxide;3-(2-oxopyrrolidin-1-yl)prop-2-enoic acid
CID 89808971
3-(2-Oxopyrrolidin-1-yl)prop-2-enoic acid;prop-2-enoic acid
CID 174424530
1-Ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid
CID 175578862

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid (CID 54000787) is 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid is O=C(O)C=C[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid?
The InChIKey is IINSGORJDHKMAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7NO5/c9-5-1-2-6(10)8(5,13)4-3-7(11)12/h3-4,13H,1-2H2/p+1.
What are the key properties of 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid?
3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid has a molecular weight of 186.14 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoic acid is sourced from PubChem (CID 54000787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).