5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid

C9H10NO5+ — CID 6332923

IUPAC5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid
SMILESCCOC(=O)C1=C[N+](=O)C(C(=O)O)C=C1
InChIInChI=1S/C9H9NO5/c1-2-15-9(13)6-3-4-7(8(11)12)10(14)5-6/h3-5,7H,2H2,1H3/p+1
InChIKeyRHVBSUKWWNVCPQ-UHFFFAOYSA-O
MW212.18 g/mol
LogP0.24
Rot. Bonds3

About 5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid

5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid (PubChem CID 6332923) has the molecular formula C9H10NO5+ and a molecular weight of 212.18 g/mol. Its IUPAC name is 5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid
PubChem CID6332923
Molecular FormulaC9H10NO5+
Molecular Weight212.18 g/mol
Exact Mass212.06
IUPAC Name5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid
SMILESCCOC(=O)C1=C[N+](=O)C(C(=O)O)C=C1
InChIInChI=1S/C9H9NO5/c1-2-15-9(13)6-3-4-7(8(11)12)10(14)5-6/h3-5,7H,2H2,1H3/p+1
InChIKeyRHVBSUKWWNVCPQ-UHFFFAOYSA-O
XLogP0.24
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid (CID 6332923) is 5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid is CCOC(=O)C1=C[N+](=O)C(C(=O)O)C=C1.
What is the InChIKey of 5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid?
The InChIKey is RHVBSUKWWNVCPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9NO5/c1-2-15-9(13)6-3-4-7(8(11)12)10(14)5-6/h3-5,7H,2H2,1H3/p+1.
What are the key properties of 5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid?
5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid has a molecular weight of 212.18 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-1-oxo-2H-pyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 6332923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).