5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide

C9H12N2O2 — CID 124793615

IUPAC5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCc1c[n+]([O-])c(C)cc1C(N)=O
InChIInChI=1S/C9H12N2O2/c1-3-7-5-11(13)6(2)4-8(7)9(10)12/h4-5H,3H2,1-2H3,(H2,10,12)
InChIKeyIEOZNCHTFIZAMA-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.29
Rot. Bonds2

About 5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide

5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 124793615) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID124793615
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCc1c[n+]([O-])c(C)cc1C(N)=O
InChIInChI=1S/C9H12N2O2/c1-3-7-5-11(13)6(2)4-8(7)9(10)12/h4-5H,3H2,1-2H3,(H2,10,12)
InChIKeyIEOZNCHTFIZAMA-UHFFFAOYSA-N
XLogP0.29
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.29
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 5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of 5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide (CID 124793615) is 5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for 5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for 5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide is CCc1c[n+]([O-])c(C)cc1C(N)=O.
What is the InChIKey of 5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is IEOZNCHTFIZAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-7-5-11(13)6(2)4-8(7)9(10)12/h4-5H,3H2,1-2H3,(H2,10,12).
What are the key properties of 5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide?
5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 180.21 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methyl-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 124793615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).