[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate

C17H15ClN2O6 — CID 7235581

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O6/c1-10-4-3-5-13(20(23)24)16(10)19-15(21)9-26-17(22)12-8-11(18)6-7-14(12)25-2/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyJAPYJUXXQKOILP-UHFFFAOYSA-N
MW378.77 g/mol
LogP3.36
Rot. Bonds6

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate (PubChem CID 7235581) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
PubChem CID7235581
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O6/c1-10-4-3-5-13(20(23)24)16(10)19-15(21)9-26-17(22)12-8-11(18)6-7-14(12)25-2/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyJAPYJUXXQKOILP-UHFFFAOYSA-N
XLogP3.36
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] 2-methoxybenzoate
CID 7811082
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021074
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33347999
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887674
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8764087
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate
CID 7864396
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847610
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 9136616
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706297

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate (CID 7235581) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The InChIKey is JAPYJUXXQKOILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-10-4-3-5-13(20(23)24)16(10)19-15(21)9-26-17(22)12-8-11(18)6-7-14(12)25-2/h3-8H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate has a molecular weight of 378.77 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 7235581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).