[2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate

C16H11Cl3N2O6 — CID 5226542

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11Cl3N2O6/c17-9-5-11(19)14(6-10(9)18)26-8-16(23)27-7-15(22)20-12-3-1-2-4-13(12)21(24)25/h1-6H,7-8H2,(H,20,22)
InChIKeySTARGLJWEIJQSN-UHFFFAOYSA-N
MW433.63 g/mol
LogP4.12
Rot. Bonds7

About [2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate

[2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 5226542) has the molecular formula C16H11Cl3N2O6 and a molecular weight of 433.63 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID5226542
Molecular FormulaC16H11Cl3N2O6
Molecular Weight433.63 g/mol
Exact Mass431.97
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11Cl3N2O6/c17-9-5-11(19)14(6-10(9)18)26-8-16(23)27-7-15(22)20-12-3-1-2-4-13(12)21(24)25/h1-6H,7-8H2,(H,20,22)
InChIKeySTARGLJWEIJQSN-UHFFFAOYSA-N
XLogP4.12
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.63
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23851547
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 40669347
[2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8920193
2-(2-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2903228
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626869
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-nitrophenoxy)acetate
CID 7788820
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626465
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854012
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626827
2-[2-(2-nitroanilino)-2-oxoethoxy]benzamide
CID 38858639
N-(2-cyanophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4511857

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate (CID 5226542) is [2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate is O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is STARGLJWEIJQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2O6/c17-9-5-11(19)14(6-10(9)18)26-8-16(23)27-7-15(22)20-12-3-1-2-4-13(12)21(24)25/h1-6H,7-8H2,(H,20,22).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 433.63 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 5226542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).