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

C17H16N2O6 — CID 7811082

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c1-11-6-5-8-13(19(22)23)16(11)18-15(20)10-25-17(21)12-7-3-4-9-14(12)24-2/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyWOZVLTXCCKQVJQ-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.71
Rot. Bonds6

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

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate (PubChem CID 7811082) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
PubChem CID7811082
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c1-11-6-5-8-13(19(22)23)16(11)18-15(20)10-25-17(21)12-7-3-4-9-14(12)24-2/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyWOZVLTXCCKQVJQ-UHFFFAOYSA-N
XLogP2.71
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.71
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] 5-chloro-2-methoxybenzoate
CID 7235581
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916295
[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-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706297
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837798
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528009
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968354
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619519
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666196
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate (CID 7811082) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate is COc1ccccc1C(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate?
The InChIKey is WOZVLTXCCKQVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-11-6-5-8-13(19(22)23)16(11)18-15(20)10-25-17(21)12-7-3-4-9-14(12)24-2/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate has a molecular weight of 344.32 g/mol, XLogP of 2.71, 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] 2-methoxybenzoate is sourced from PubChem (CID 7811082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).