[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate

C15H9Cl3N2O5 — CID 18288310

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H9Cl3N2O5/c16-10-4-5-11(17)14(18)13(10)15(22)25-7-12(21)19-8-2-1-3-9(6-8)20(23)24/h1-6H,7H2,(H,19,21)
InChIKeyUXRGFNNRZUQKMK-UHFFFAOYSA-N
MW403.61 g/mol
LogP4.35
Rot. Bonds5

About [2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate

[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate (PubChem CID 18288310) has the molecular formula C15H9Cl3N2O5 and a molecular weight of 403.61 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
PubChem CID18288310
Molecular FormulaC15H9Cl3N2O5
Molecular Weight403.61 g/mol
Exact Mass401.96
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H9Cl3N2O5/c16-10-4-5-11(17)14(18)13(10)15(22)25-7-12(21)19-8-2-1-3-9(6-8)20(23)24/h1-6H,7H2,(H,19,21)
InChIKeyUXRGFNNRZUQKMK-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-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2339779
2-(2,3-dichlorophenoxy)-N-(3-nitrophenyl)acetamide
CID 2994198
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633461
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2554390
N-(3-nitrophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 1311598
[2-(3-nitroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483626
[2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2644053
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862700

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate (CID 18288310) is [2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate is O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The InChIKey is UXRGFNNRZUQKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O5/c16-10-4-5-11(17)14(18)13(10)15(22)25-7-12(21)19-8-2-1-3-9(6-8)20(23)24/h1-6H,7H2,(H,19,21).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate 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-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 18288310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).