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

C17H15ClN2O5 — CID 2347844

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H15ClN2O5/c1-10-3-5-14(11(2)7-10)19-16(21)9-25-17(22)13-8-12(18)4-6-15(13)20(23)24/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyIULYCFNPEAZLLC-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.66
Rot. Bonds5

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

[2-(2,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 2347844) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID2347844
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H15ClN2O5/c1-10-3-5-14(11(2)7-10)19-16(21)9-25-17(22)13-8-12(18)4-6-15(13)20(23)24/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyIULYCFNPEAZLLC-UHFFFAOYSA-N
XLogP3.66
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.66
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-(Tert-butylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2454102
2-[[2-[2-[5-(4-Acetamidophenyl)-2-methylanilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid
CID 44251375
Ethyl 2-[(4-nitrobenzoyl)amino]benzoate
CID 710786
[2-(2,6-Dimethylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2335921
[2-(Naphthalen-1-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2348260
[2-(4-Methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2352379
[2-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 3524175
[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-(Cyclopropylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2097830
(2-Oxo-2-pyrrolidin-1-ylethyl) 5-chloro-2-nitrobenzoate
CID 4306041
(2-Benzamido-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 7851946

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 2347844) is [2-(2,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate is Cc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is IULYCFNPEAZLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-10-3-5-14(11(2)7-10)19-16(21)9-25-17(22)13-8-12(18)4-6-15(13)20(23)24/h3-8H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 362.77 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 2347844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).