[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate

C17H15ClN2O5 — CID 2622205

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O5/c1-10-4-3-5-11(2)16(10)19-15(21)9-25-17(22)12-6-7-13(18)14(8-12)20(23)24/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyLBZGDXWJWVNZQQ-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.66
Rot. Bonds5

About [2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 2622205) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID2622205
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O5/c1-10-4-3-5-11(2)16(10)19-15(21)9-25-17(22)12-6-7-13(18)14(8-12)20(23)24/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyLBZGDXWJWVNZQQ-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-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335277
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502022
[2-(3-methoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622198
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2684862
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622345
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612383
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
CID 7768132
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8764087
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
CID 23943551
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193525

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 2622205) is [2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate is Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is LBZGDXWJWVNZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-10-4-3-5-11(2)16(10)19-15(21)9-25-17(22)12-6-7-13(18)14(8-12)20(23)24/h3-8H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-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-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 2622205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).