[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate

C17H15ClN2O6 — CID 33347999

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O6/c1-10-4-3-5-13(20(23)24)16(10)17(22)26-9-15(21)19-12-8-11(18)6-7-14(12)25-2/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyHSQQOQFBZYZSEB-UHFFFAOYSA-N
MW378.77 g/mol
LogP3.36
Rot. Bonds6

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate (PubChem CID 33347999) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
PubChem CID33347999
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O6/c1-10-4-3-5-13(20(23)24)16(10)17(22)26-9-15(21)19-12-8-11(18)6-7-14(12)25-2/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyHSQQOQFBZYZSEB-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-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235581
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626869
N-(5-chloro-2-methoxyphenyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406923
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619519
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33347261
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510846
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406721
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate (CID 33347999) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate is COc1ccc(Cl)cc1NC(=O)COC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The InChIKey is HSQQOQFBZYZSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-10-4-3-5-13(20(23)24)16(10)17(22)26-9-15(21)19-12-8-11(18)6-7-14(12)25-2/h3-8H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate 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-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 33347999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).