1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide

C8H10BrN3O2 — CID 139196332

IUPAC1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
SMILESNC(=O)C[n+]1cccc(C(N)=O)c1.[Br-]
InChIInChI=1S/C8H9N3O2.BrH/c9-7(12)5-11-3-1-2-6(4-11)8(10)13;/h1-4H,5H2,(H3-,9,10,12,13);1H
InChIKeyGMVURMOBCOXSTQ-UHFFFAOYSA-N
MW260.09 g/mol
LogP-4.44
Rot. Bonds3

About 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide

1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide (PubChem CID 139196332) has the molecular formula C8H10BrN3O2 and a molecular weight of 260.09 g/mol. Its IUPAC name is 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide.

Molecular Properties

Compound Name1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
PubChem CID139196332
Molecular FormulaC8H10BrN3O2
Molecular Weight260.09 g/mol
Exact Mass259.00
IUPAC Name1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
SMILESNC(=O)C[n+]1cccc(C(N)=O)c1.[Br-]
InChIInChI=1S/C8H9N3O2.BrH/c9-7(12)5-11-3-1-2-6(4-11)8(10)13;/h1-4H,5H2,(H3-,9,10,12,13);1H
InChIKeyGMVURMOBCOXSTQ-UHFFFAOYSA-N
XLogP-4.44
TPSA90.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 5-4.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
CID 23007435
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-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941
1-(2-amino-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboxamide;hydrochloride
CID 126959733
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-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831503
N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide
CID 126467738
1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide
CID 11792963
1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide
CID 71354489

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide?
The IUPAC name of 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide (CID 139196332) is 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide.
What is the SMILES notation for 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide?
The canonical SMILES for 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide is NC(=O)C[n+]1cccc(C(N)=O)c1.[Br-].
What is the InChIKey of 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide?
The InChIKey is GMVURMOBCOXSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2.BrH/c9-7(12)5-11-3-1-2-6(4-11)8(10)13;/h1-4H,5H2,(H3-,9,10,12,13);1H.
What are the key properties of 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide?
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide has a molecular weight of 260.09 g/mol, XLogP of -4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide is sourced from PubChem (CID 139196332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).