[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate

C18H17ClN2O6 — CID 8021074

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O6/c1-11-4-3-5-14(21(24)25)18(11)20-16(22)9-27-17(23)10-26-15-7-6-13(19)8-12(15)2/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyQYMNTEWGZVHYDM-UHFFFAOYSA-N
MW392.80 g/mol
LogP3.43
Rot. Bonds7

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 8021074) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID8021074
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O6/c1-11-4-3-5-14(21(24)25)18(11)20-16(22)9-27-17(23)10-26-15-7-6-13(19)8-12(15)2/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyQYMNTEWGZVHYDM-UHFFFAOYSA-N
XLogP3.43
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.43
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-ethyl-6-methylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7994602
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235581
2-(4-chloro-2-methylphenoxy)-N-(2,6-dimethylphenyl)acetamide
CID 803437
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779559
2-(4-chloro-2-nitrophenoxy)-N-(2-ethyl-6-methylphenyl)acetamide
CID 7979886
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853890
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626869
2-(4-chloro-2-methylphenoxy)-N-(4-methoxy-3-nitrophenyl)acetamide
CID 17101974
[2-(3-acetylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779556
2-(4-chloro-2-methylphenoxy)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8709034
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704893

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate (CID 8021074) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is QYMNTEWGZVHYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-11-4-3-5-14(21(24)25)18(11)20-16(22)9-27-17(23)10-26-15-7-6-13(19)8-12(15)2/h3-8H,9-10H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 392.80 g/mol, XLogP of 3.43, 7 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] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 8021074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).