[2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate

C16H14N2O5 — CID 7803201

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C16H14N2O5/c1-11(19)12-5-7-13(8-6-12)17-15(20)10-23-16(21)14-4-2-3-9-18(14)22/h2-9H,10H2,1H3,(H,17,20)
InChIKeyYXEBCSCULKDUFP-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.32
Rot. Bonds5

About [2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate

[2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7803201) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7803201
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C16H14N2O5/c1-11(19)12-5-7-13(8-6-12)17-15(20)10-23-16(21)14-4-2-3-9-18(14)22/h2-9H,10H2,1H3,(H,17,20)
InChIKeyYXEBCSCULKDUFP-UHFFFAOYSA-N
XLogP1.32
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803140
[2-oxo-2-(4-phenoxyanilino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803250
[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803092
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7603952
[2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
CID 19059169
[2-(4-acetylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2427007
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-oxo-2-(propylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802960
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803041
[2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416445
[2-(4-acetylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578372

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7803201) is [2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is CC(=O)c1ccc(NC(=O)COC(=O)c2cccc[n+]2[O-])cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is YXEBCSCULKDUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-11(19)12-5-7-13(8-6-12)17-15(20)10-23-16(21)14-4-2-3-9-18(14)22/h2-9H,10H2,1H3,(H,17,20).
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 314.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7803201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).