1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide

C14H13BrN2O3 — CID 11473169

IUPAC1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide
SMILESO=C(C[n+]1cccc(C(=O)O)c1)Nc1ccccc1.[Br-]
InChIInChI=1S/C14H12N2O3.BrH/c17-13(15-12-6-2-1-3-7-12)10-16-8-4-5-11(9-16)14(18)19;/h1-9H,10H2,(H-,15,17,18,19);1H
InChIKeyFOSYZKVGRIPSDU-UHFFFAOYSA-N
MW337.17 g/mol
LogP-1.68
Rot. Bonds4

About 1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide

1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide (PubChem CID 11473169) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide.

Molecular Properties

Compound Name1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide
PubChem CID11473169
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide
SMILESO=C(C[n+]1cccc(C(=O)O)c1)Nc1ccccc1.[Br-]
InChIInChI=1S/C14H12N2O3.BrH/c17-13(15-12-6-2-1-3-7-12)10-16-8-4-5-11(9-16)14(18)19;/h1-9H,10H2,(H-,15,17,18,19);1H
InChIKeyFOSYZKVGRIPSDU-UHFFFAOYSA-N
XLogP-1.68
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 5-1.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid
CID 11473170
2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide
CID 21176144
2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide
CID 10183081
N-(3-acetylphenyl)-2-(3-acetylpyridin-1-ium-1-yl)acetamide
CID 8831132
2-(4-benzoylpyridin-1-ium-1-yl)-N-phenylacetamide
CID 7529013
1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854307
4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 7064540
2-(3-acetylpyridin-1-ium-1-yl)-N-(4-phenyldiazenylphenyl)acetamide
CID 8830190
2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride
CID 10183080
1-(2-amino-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboxamide;hydrochloride
CID 126959733
N-(4-methylphenyl)-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876537
N-phenyl-2-(4-phenylpyridin-1-ium-1-yl)acetamide
CID 22890003

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide?
The IUPAC name of 1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide (CID 11473169) is 1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide.
What is the SMILES notation for 1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide?
The canonical SMILES for 1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide is O=C(C[n+]1cccc(C(=O)O)c1)Nc1ccccc1.[Br-].
What is the InChIKey of 1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide?
The InChIKey is FOSYZKVGRIPSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3.BrH/c17-13(15-12-6-2-1-3-7-12)10-16-8-4-5-11(9-16)14(18)19;/h1-9H,10H2,(H-,15,17,18,19);1H.
What are the key properties of 1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide?
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide has a molecular weight of 337.17 g/mol, XLogP of -1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide is sourced from PubChem (CID 11473169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).