[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate

C16H11Cl3N2O5 — CID 18289708

IUPAC[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H11Cl3N2O5/c1-8-3-2-4-10(15(8)21(24)25)16(23)26-7-13(22)20-14-11(18)5-9(17)6-12(14)19/h2-6H,7H2,1H3,(H,20,22)
InChIKeyNVDGACBBZYZTPK-UHFFFAOYSA-N
MW417.63 g/mol
LogP4.66
Rot. Bonds5

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate (PubChem CID 18289708) has the molecular formula C16H11Cl3N2O5 and a molecular weight of 417.63 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
PubChem CID18289708
Molecular FormulaC16H11Cl3N2O5
Molecular Weight417.63 g/mol
Exact Mass415.97
IUPAC Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H11Cl3N2O5/c1-8-3-2-4-10(15(8)21(24)25)16(23)26-7-13(22)20-14-11(18)5-9(17)6-12(14)19/h2-6H,7H2,1H3,(H,20,22)
InChIKeyNVDGACBBZYZTPK-UHFFFAOYSA-N
XLogP4.66
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate
CID 7718015
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612383
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569129
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612100
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234170
[2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612335
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233751
2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate
CID 7233780
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2700954

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate (CID 18289708) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is NVDGACBBZYZTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2O5/c1-8-3-2-4-10(15(8)21(24)25)16(23)26-7-13(22)20-14-11(18)5-9(17)6-12(14)19/h2-6H,7H2,1H3,(H,20,22).
What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate?
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 417.63 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 18289708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).