2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid

C8H9NO3 — CID 122473943

IUPAC2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid
SMILESCc1c(C(=O)O)cc[n+]([O-])c1C
InChIInChI=1S/C8H9NO3/c1-5-6(2)9(12)4-3-7(5)8(10)11/h3-4H,1-2H3,(H,10,11)
InChIKeyMEKFEMVTMKXZPH-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.64
Rot. Bonds1

About 2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid

2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid (PubChem CID 122473943) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid
PubChem CID122473943
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid
SMILESCc1c(C(=O)O)cc[n+]([O-])c1C
InChIInChI=1S/C8H9NO3/c1-5-6(2)9(12)4-3-7(5)8(10)11/h3-4H,1-2H3,(H,10,11)
InChIKeyMEKFEMVTMKXZPH-UHFFFAOYSA-N
XLogP0.64
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid?
The IUPAC name of 2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid (CID 122473943) is 2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid is Cc1c(C(=O)O)cc[n+]([O-])c1C.
What is the InChIKey of 2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid?
The InChIKey is MEKFEMVTMKXZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5-6(2)9(12)4-3-7(5)8(10)11/h3-4H,1-2H3,(H,10,11).
What are the key properties of 2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid?
2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid has a molecular weight of 167.16 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-oxidopyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 122473943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).