2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide

C8H10N2O2 — CID 90971417

IUPAC2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1C(N)=O
InChIInChI=1S/C8H10N2O2/c1-5-3-4-10(12)6(2)7(5)8(9)11/h3-4H,1-2H3,(H2,9,11)
InChIKeyUONCSDXUOUSUOV-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.04
Rot. Bonds1

About 2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide

2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 90971417) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID90971417
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1C(N)=O
InChIInChI=1S/C8H10N2O2/c1-5-3-4-10(12)6(2)7(5)8(9)11/h3-4H,1-2H3,(H2,9,11)
InChIKeyUONCSDXUOUSUOV-UHFFFAOYSA-N
XLogP0.04
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.04
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 2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of 2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide (CID 90971417) is 2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for 2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for 2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide is Cc1cc[n+]([O-])c(C)c1C(N)=O.
What is the InChIKey of 2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is UONCSDXUOUSUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-5-3-4-10(12)6(2)7(5)8(9)11/h3-4H,1-2H3,(H2,9,11).
What are the key properties of 2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 166.18 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 90971417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).