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

C14H10Cl2N2O4 — CID 2408058

IUPAC[2-(2,3-dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C14H10Cl2N2O4/c15-10-2-1-3-11(13(10)16)17-12(19)8-22-14(20)9-4-6-18(21)7-5-9/h1-7H,8H2,(H,17,19)
InChIKeyYUVIXVMKYUXSDG-UHFFFAOYSA-N
MW341.15 g/mol
LogP2.42
Rot. Bonds4

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

[2-(2,3-dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 2408058) has the molecular formula C14H10Cl2N2O4 and a molecular weight of 341.15 g/mol. Its IUPAC name is [2-(2,3-dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID2408058
Molecular FormulaC14H10Cl2N2O4
Molecular Weight341.15 g/mol
Exact Mass340.00
IUPAC Name[2-(2,3-dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C14H10Cl2N2O4/c15-10-2-1-3-11(13(10)16)17-12(19)8-22-14(20)9-4-6-18(21)7-5-9/h1-7H,8H2,(H,17,19)
InChIKeyYUVIXVMKYUXSDG-UHFFFAOYSA-N
XLogP2.42
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2364959
[2-(4-Nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3951109
2-Pyridinecarboxylic acid [2-(2,3-dichloroanilino)-2-oxoethyl] ester
CID 644682
Nicotinic acid (3-chloro-phenylcarbamoyl)-methyl ester
CID 653526
[2-[2-(2,4-Dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416447
[2-(3-Chloroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2574917
[1-(3-Chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2998662
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2094573
[2-(3-Fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2407635
[2-(2,4-Dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2407819
[2-[4-Chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2432275
[2-(2-Chloro-4-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 3659548

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 2408058) is [2-(2,3-dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(2,3-dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(2,3-dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [2-(2,3-dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is YUVIXVMKYUXSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O4/c15-10-2-1-3-11(13(10)16)17-12(19)8-22-14(20)9-4-6-18(21)7-5-9/h1-7H,8H2,(H,17,19).
What are the key properties of [2-(2,3-dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(2,3-dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 341.15 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 2408058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).