5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid

C14H13NO5 — CID 168686322

IUPAC5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
SMILESC=CC1CC(=O)N(c2cc(C(=O)O)cc(C(=O)O)c2)C1
InChIInChI=1S/C14H13NO5/c1-2-8-3-12(16)15(7-8)11-5-9(13(17)18)4-10(6-11)14(19)20/h2,4-6,8H,1,3,7H2,(H,17,18)(H,19,20)
InChIKeyQUOIBLTVXUXJFZ-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.62
Rot. Bonds4

About 5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid

5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 168686322) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID168686322
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
SMILESC=CC1CC(=O)N(c2cc(C(=O)O)cc(C(=O)O)c2)C1
InChIInChI=1S/C14H13NO5/c1-2-8-3-12(16)15(7-8)11-5-9(13(17)18)4-10(6-11)14(19)20/h2,4-6,8H,1,3,7H2,(H,17,18)(H,19,20)
InChIKeyQUOIBLTVXUXJFZ-UHFFFAOYSA-N
XLogP1.62
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethenyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168686328
5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168689651
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168710407
4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylic acid
CID 168686329
methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684387
1-(3,5-dichloro-4-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168685956
4-ethenyl-1-(3,4,5-trimethylphenyl)pyrrolidin-2-one
CID 168684949
1-(2,6-dichloro-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686355
4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 168685791
propan-2-yl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168683979
3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506006
ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684150

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid (CID 168686322) is 5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid is C=CC1CC(=O)N(c2cc(C(=O)O)cc(C(=O)O)c2)C1.
What is the InChIKey of 5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is QUOIBLTVXUXJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-2-8-3-12(16)15(7-8)11-5-9(13(17)18)4-10(6-11)14(19)20/h2,4-6,8H,1,3,7H2,(H,17,18)(H,19,20).
What are the key properties of 5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 168686322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).