[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate

C15H9Cl3N2O5 — CID 7834952

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H9Cl3N2O5/c16-10-5-12(18)13(6-11(10)17)19-14(21)7-25-15(22)8-1-3-9(4-2-8)20(23)24/h1-6H,7H2,(H,19,21)
InChIKeyZCUNMSOEKTXARV-UHFFFAOYSA-N
MW403.61 g/mol
LogP4.35
Rot. Bonds5

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate (PubChem CID 7834952) has the molecular formula C15H9Cl3N2O5 and a molecular weight of 403.61 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
PubChem CID7834952
Molecular FormulaC15H9Cl3N2O5
Molecular Weight403.61 g/mol
Exact Mass401.96
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H9Cl3N2O5/c16-10-5-12(18)13(6-11(10)17)19-14(21)7-25-15(22)8-1-3-9(4-2-8)20(23)24/h1-6H,7H2,(H,19,21)
InChIKeyZCUNMSOEKTXARV-UHFFFAOYSA-N
XLogP4.35
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate
CID 42963225
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate
CID 2527840
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537895
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904991
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2715200
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012012
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656646

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate (CID 7834952) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate?
The InChIKey is ZCUNMSOEKTXARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O5/c16-10-5-12(18)13(6-11(10)17)19-14(21)7-25-15(22)8-1-3-9(4-2-8)20(23)24/h1-6H,7H2,(H,19,21).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate has a molecular weight of 403.61 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate is sourced from PubChem (CID 7834952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).