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

C16H14N2O5 — CID 8792042

IUPAC[2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C16H14N2O5/c1-11(19)17-14-4-2-12(3-5-14)15(20)10-23-16(21)13-6-8-18(22)9-7-13/h2-9H,10H2,1H3,(H,17,19)
InChIKeyHKDRZAVXDHDDLY-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.32
Rot. Bonds5

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

[2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 8792042) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is [2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID8792042
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name[2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C16H14N2O5/c1-11(19)17-14-4-2-12(3-5-14)15(20)10-23-16(21)13-6-8-18(22)9-7-13/h2-9H,10H2,1H3,(H,17,19)
InChIKeyHKDRZAVXDHDDLY-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-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834012
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833853
[2-(4-acetamidophenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708822
[2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate
CID 8863260
[2-(4-acetamidophenyl)-2-oxoethyl] 4-propoxybenzoate
CID 7211682
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834059
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194212
propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
CID 78780070
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792159
[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125757
cyanomethyl 4-acetamidobenzoate
CID 2397740

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 8792042) is [2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is CC(=O)Nc1ccc(C(=O)COC(=O)c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of [2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is HKDRZAVXDHDDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-11(19)17-14-4-2-12(3-5-14)15(20)10-23-16(21)13-6-8-18(22)9-7-13/h2-9H,10H2,1H3,(H,17,19).
What are the key properties of [2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(4-acetamidophenyl)-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-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 8792042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).