1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide

C15H18N3O2+ — CID 8831937

IUPAC1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide
SMILESCc1cc(C(=O)C[n+]2cccc(C(N)=O)c2)c(C)n1C
InChIInChI=1S/C15H17N3O2/c1-10-7-13(11(2)17(10)3)14(19)9-18-6-4-5-12(8-18)15(16)20/h4-8H,9H2,1-3H3,(H-,16,20)/p+1
InChIKeyRQQGLSJNILEIGV-UHFFFAOYSA-O
MW272.33 g/mol
LogP0.91
Rot. Bonds4

About 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide

1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide (PubChem CID 8831937) has the molecular formula C15H18N3O2+ and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide
PubChem CID8831937
Molecular FormulaC15H18N3O2+
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide
SMILESCc1cc(C(=O)C[n+]2cccc(C(N)=O)c2)c(C)n1C
InChIInChI=1S/C15H17N3O2/c1-10-7-13(11(2)17(10)3)14(19)9-18-6-4-5-12(8-18)15(16)20/h4-8H,9H2,1-3H3,(H-,16,20)/p+1
InChIKeyRQQGLSJNILEIGV-UHFFFAOYSA-O
XLogP0.91
TPSA68.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831887
2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8876887
2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8830580
1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831503
2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8830737
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
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
1-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831837
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide (CID 8831937) is 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide is Cc1cc(C(=O)C[n+]2cccc(C(N)=O)c2)c(C)n1C.
What is the InChIKey of 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is RQQGLSJNILEIGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O2/c1-10-7-13(11(2)17(10)3)14(19)9-18-6-4-5-12(8-18)15(16)20/h4-8H,9H2,1-3H3,(H-,16,20)/p+1.
What are the key properties of 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide?
1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 272.33 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 8831937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).