[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

C16H11Cl3N2O5 — CID 3524175

IUPAC[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl3N2O5/c17-10-3-4-14(21(24)25)12(5-10)16(23)26-8-15(22)20-7-9-1-2-11(18)6-13(9)19/h1-6H,7-8H2,(H,20,22)
InChIKeyNNJQYUPJPSFQFX-UHFFFAOYSA-N
MW417.63 g/mol
LogP4.03
Rot. Bonds6

About [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 3524175) has the molecular formula C16H11Cl3N2O5 and a molecular weight of 417.63 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID3524175
Molecular FormulaC16H11Cl3N2O5
Molecular Weight417.63 g/mol
Exact Mass415.97
IUPAC Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl3N2O5/c17-10-3-4-14(21(24)25)12(5-10)16(23)26-8-15(22)20-7-9-1-2-11(18)6-13(9)19/h1-6H,7-8H2,(H,20,22)
InChIKeyNNJQYUPJPSFQFX-UHFFFAOYSA-N
XLogP4.03
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 54.03
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-Morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2096562
[2-(Cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2390728
[2-(Tert-butylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2454102
[2-(Cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2098298
[2-(2,4-Dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2347844
[2-(4-Methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2352379
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 4568191
[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9205433
[2-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542101
[2-(Cyclopropylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2097830
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2372296
(2-Oxo-2-pyrrolidin-1-ylethyl) 5-chloro-2-nitrobenzoate
CID 4306041

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 3524175) is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is NNJQYUPJPSFQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2O5/c17-10-3-4-14(21(24)25)12(5-10)16(23)26-8-15(22)20-7-9-1-2-11(18)6-13(9)19/h1-6H,7-8H2,(H,20,22).
What are the key properties of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 417.63 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 3524175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).