4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate

C15H13N3O4 — CID 7064540

IUPAC4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate
SMILESNC(=O)c1ccc[n+](CC(=O)Nc2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C15H13N3O4/c16-14(20)11-2-1-7-18(8-11)9-13(19)17-12-5-3-10(4-6-12)15(21)22/h1-8H,9H2,(H3-,16,17,19,20,21,22)
InChIKeyPOIURIVRQDNMSI-UHFFFAOYSA-N
MW299.29 g/mol
LogP-0.92
Rot. Bonds5

About 4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate

4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate (PubChem CID 7064540) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Name4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate
PubChem CID7064540
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate
SMILESNC(=O)c1ccc[n+](CC(=O)Nc2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C15H13N3O4/c16-14(20)11-2-1-7-18(8-11)9-13(19)17-12-5-3-10(4-6-12)15(21)22/h1-8H,9H2,(H3-,16,17,19,20,21,22)
InChIKeyPOIURIVRQDNMSI-UHFFFAOYSA-N
XLogP-0.92
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854307
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid
CID 11473170
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide
CID 11473169
4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide
CID 171375945
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
N-(3-acetylphenyl)-2-(3-acetylpyridin-1-ium-1-yl)acetamide
CID 8831132
2-(3-acetylpyridin-1-ium-1-yl)-N-(4-phenyldiazenylphenyl)acetamide
CID 8830190
dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 8854240
1-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831500
1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854105
1-(2-amino-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboxamide;hydrochloride
CID 126959733
2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide
CID 21176144

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The IUPAC name of 4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate (CID 7064540) is 4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for 4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The canonical SMILES for 4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate is NC(=O)c1ccc[n+](CC(=O)Nc2ccc(C(=O)[O-])cc2)c1.
What is the InChIKey of 4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The InChIKey is POIURIVRQDNMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c16-14(20)11-2-1-7-18(8-11)9-13(19)17-12-5-3-10(4-6-12)15(21)22/h1-8H,9H2,(H3-,16,17,19,20,21,22).
What are the key properties of 4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate has a molecular weight of 299.29 g/mol, XLogP of -0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 7064540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).