2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate

C13H13N2O5+ — CID 95366722

IUPAC2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate
SMILESCC(=O)OCCN1C(=O)C(O)=C([n+]2ccccc2)C1=O
InChIInChI=1S/C13H12N2O5/c1-9(16)20-8-7-15-12(18)10(11(17)13(15)19)14-5-3-2-4-6-14/h2-6H,7-8H2,1H3/p+1
InChIKeyLAZCDZBZOVNDTN-UHFFFAOYSA-O
MW277.26 g/mol
LogP-0.37
Rot. Bonds4

About 2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate

2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate (PubChem CID 95366722) has the molecular formula C13H13N2O5+ and a molecular weight of 277.26 g/mol. Its IUPAC name is 2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate
PubChem CID95366722
Molecular FormulaC13H13N2O5+
Molecular Weight277.26 g/mol
Exact Mass277.08
IUPAC Name2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate
SMILESCC(=O)OCCN1C(=O)C(O)=C([n+]2ccccc2)C1=O
InChIInChI=1S/C13H12N2O5/c1-9(16)20-8-7-15-12(18)10(11(17)13(15)19)14-5-3-2-4-6-14/h2-6H,7-8H2,1H3/p+1
InChIKeyLAZCDZBZOVNDTN-UHFFFAOYSA-O
XLogP-0.37
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate?
The IUPAC name of 2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate (CID 95366722) is 2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate.
What is the SMILES notation for 2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate?
The canonical SMILES for 2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate is CC(=O)OCCN1C(=O)C(O)=C([n+]2ccccc2)C1=O.
What is the InChIKey of 2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate?
The InChIKey is LAZCDZBZOVNDTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N2O5/c1-9(16)20-8-7-15-12(18)10(11(17)13(15)19)14-5-3-2-4-6-14/h2-6H,7-8H2,1H3/p+1.
What are the key properties of 2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate?
2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate has a molecular weight of 277.26 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-1-yl)ethyl acetate is sourced from PubChem (CID 95366722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).