[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate

C14H9Cl3N2O3 — CID 2347807

IUPAC[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3N2O3/c15-9-5-10(16)13(11(17)6-9)19-12(20)7-22-14(21)8-1-3-18-4-2-8/h1-6H,7H2,(H,19,20)
InChIKeyNBURAYVCDMOLDE-UHFFFAOYSA-N
MW359.60 g/mol
LogP3.84
Rot. Bonds4

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate (PubChem CID 2347807) has the molecular formula C14H9Cl3N2O3 and a molecular weight of 359.60 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate
PubChem CID2347807
Molecular FormulaC14H9Cl3N2O3
Molecular Weight359.60 g/mol
Exact Mass357.97
IUPAC Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3N2O3/c15-9-5-10(16)13(11(17)6-9)19-12(20)7-22-14(21)8-1-3-18-4-2-8/h1-6H,7H2,(H,19,20)
InChIKeyNBURAYVCDMOLDE-UHFFFAOYSA-N
XLogP3.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-hydroxybenzoate
CID 2624996
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
4-chloro-3-[[2-(pyridine-4-carbonyloxy)acetyl]amino]benzoic acid
CID 23802638
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513327
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 23796072
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2391050
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate
CID 7718015
[2-(2,6-dichloroanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677317
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803967
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084
methyl 4-[2-oxo-2-(2,4,6-trichloroanilino)ethoxy]benzoate
CID 7667580
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2381180

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate (CID 2347807) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate is O=C(COC(=O)c1ccncc1)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate?
The InChIKey is NBURAYVCDMOLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2O3/c15-9-5-10(16)13(11(17)6-9)19-12(20)7-22-14(21)8-1-3-18-4-2-8/h1-6H,7H2,(H,19,20).
What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate?
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate has a molecular weight of 359.60 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate is sourced from PubChem (CID 2347807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).