[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C16H14Cl2N2O4 — CID 2416447

IUPAC[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2O4/c17-13-2-1-11(14(18)9-13)3-6-19-15(21)10-24-16(22)12-4-7-20(23)8-5-12/h1-2,4-5,7-9H,3,6,10H2,(H,19,21)
InChIKeyAGAZPUIIICAUIR-UHFFFAOYSA-N
MW369.20 g/mol
LogP2.14
Rot. Bonds6

About [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 2416447) has the molecular formula C16H14Cl2N2O4 and a molecular weight of 369.20 g/mol. Its IUPAC name is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID2416447
Molecular FormulaC16H14Cl2N2O4
Molecular Weight369.20 g/mol
Exact Mass368.03
IUPAC Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2O4/c17-13-2-1-11(14(18)9-13)3-6-19-15(21)10-24-16(22)12-4-7-20(23)8-5-12/h1-2,4-5,7-9H,3,6,10H2,(H,19,21)
InChIKeyAGAZPUIIICAUIR-UHFFFAOYSA-N
XLogP2.14
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 52.14
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
[Benzyl(ethyl)carbamoyl]methyl 2,6-dichloropyridine-4-carboxylate
CID 2393506
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416957
Isonicotinic acid 2,4-dichloro-benzyl ester
CID 1094797
[2-Oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate
CID 2118169
({[4-(Methoxycarbonyl)phenyl]methyl}carbamoyl)methyl 2,6-dichloropyridine-4-carboxylate
CID 2342756
[Benzyl(methyl)carbamoyl]methyl 2,6-dichloropyridine-4-carboxylate
CID 2342757
[2-(2,3-Dichloroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2408058
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2429771
[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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 2416447) is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(COC(=O)c1cc[n+]([O-])cc1)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is AGAZPUIIICAUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O4/c17-13-2-1-11(14(18)9-13)3-6-19-15(21)10-24-16(22)12-4-7-20(23)8-5-12/h1-2,4-5,7-9H,3,6,10H2,(H,19,21).
What are the key properties of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 369.20 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 2416447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).