1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide

C10H14N3O2+ — CID 4038589

IUPAC1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESCN(C)C(=O)C[n+]1cccc(C(N)=O)c1
InChIInChI=1S/C10H13N3O2/c1-12(2)9(14)7-13-5-3-4-8(6-13)10(11)15/h3-6H,7H2,1-2H3,(H-,11,15)/p+1
InChIKeyXQTXPWTVXYAGPE-UHFFFAOYSA-O
MW208.24 g/mol
LogP-0.84
Rot. Bonds3

About 1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide

1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide (PubChem CID 4038589) has the molecular formula C10H14N3O2+ and a molecular weight of 208.24 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
PubChem CID4038589
Molecular FormulaC10H14N3O2+
Molecular Weight208.24 g/mol
Exact Mass208.11
IUPAC Name1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESCN(C)C(=O)C[n+]1cccc(C(N)=O)c1
InChIInChI=1S/C10H13N3O2/c1-12(2)9(14)7-13-5-3-4-8(6-13)10(11)15/h3-6H,7H2,1-2H3,(H-,11,15)/p+1
InChIKeyXQTXPWTVXYAGPE-UHFFFAOYSA-O
XLogP-0.84
TPSA67.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
CID 23007435
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide
CID 126957622
1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854307
1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831503
2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide chloride
CID 126475818
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941
1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide (CID 4038589) is 1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide is CN(C)C(=O)C[n+]1cccc(C(N)=O)c1.
What is the InChIKey of 1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is XQTXPWTVXYAGPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13N3O2/c1-12(2)9(14)7-13-5-3-4-8(6-13)10(11)15/h3-6H,7H2,1-2H3,(H-,11,15)/p+1.
What are the key properties of 1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 208.24 g/mol, XLogP of -0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 4038589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).