[2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C16H14N2O5 — CID 2416445

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)c1
InChIInChI=1S/C16H14N2O5/c1-11(19)13-3-2-4-14(9-13)17-15(20)10-23-16(21)12-5-7-18(22)8-6-12/h2-9H,10H2,1H3,(H,17,20)
InChIKeyGKNHCKDYMJOFND-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.32
Rot. Bonds5

About [2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 2416445) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID2416445
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)c1
InChIInChI=1S/C16H14N2O5/c1-11(19)13-3-2-4-14(9-13)17-15(20)10-23-16(21)12-5-7-18(22)8-6-12/h2-9H,10H2,1H3,(H,17,20)
InChIKeyGKNHCKDYMJOFND-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-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834037
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538231
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
[2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504471
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(2-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2418106
[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520707
[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834059
[2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2680545
[2-(3-acetylanilino)-2-oxoethyl] propanoate
CID 7851353
[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561869

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 2416445) is [2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is CC(=O)c1cccc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is GKNHCKDYMJOFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-11(19)13-3-2-4-14(9-13)17-15(20)10-23-16(21)12-5-7-18(22)8-6-12/h2-9H,10H2,1H3,(H,17,20).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-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-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 2416445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).