3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid

C9H12NO3+ — CID 54028479

IUPAC3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid
SMILESC=C[N+]1(C=CC(=O)O)CCCC1=O
InChIInChI=1S/C9H11NO3/c1-2-10(7-5-9(12)13)6-3-4-8(10)11/h2,5,7H,1,3-4,6H2/p+1
InChIKeyVNVOQQRHJOHUMW-UHFFFAOYSA-O
MW182.20 g/mol
LogP0.87
Rot. Bonds3

About 3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid

3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid (PubChem CID 54028479) has the molecular formula C9H12NO3+ and a molecular weight of 182.20 g/mol. Its IUPAC name is 3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid
PubChem CID54028479
Molecular FormulaC9H12NO3+
Molecular Weight182.20 g/mol
Exact Mass182.08
IUPAC Name3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid
SMILESC=C[N+]1(C=CC(=O)O)CCCC1=O
InChIInChI=1S/C9H11NO3/c1-2-10(7-5-9(12)13)6-3-4-8(10)11/h2,5,7H,1,3-4,6H2/p+1
InChIKeyVNVOQQRHJOHUMW-UHFFFAOYSA-O
XLogP0.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid (CID 54028479) is 3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid is C=C[N+]1(C=CC(=O)O)CCCC1=O.
What is the InChIKey of 3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid?
The InChIKey is VNVOQQRHJOHUMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11NO3/c1-2-10(7-5-9(12)13)6-3-4-8(10)11/h2,5,7H,1,3-4,6H2/p+1.
What are the key properties of 3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid?
3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid has a molecular weight of 182.20 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)prop-2-enoic acid is sourced from PubChem (CID 54028479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).