[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate

C17H15FN2O6 — CID 7887674

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C17H15FN2O6/c1-10-4-3-5-14(20(23)24)16(10)19-15(21)9-26-17(22)12-7-6-11(25-2)8-13(12)18/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyKDHRSPYOFQSMAH-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.85
Rot. Bonds6

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate (PubChem CID 7887674) has the molecular formula C17H15FN2O6 and a molecular weight of 362.31 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
PubChem CID7887674
Molecular FormulaC17H15FN2O6
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C17H15FN2O6/c1-10-4-3-5-14(20(23)24)16(10)19-15(21)9-26-17(22)12-7-6-11(25-2)8-13(12)18/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyKDHRSPYOFQSMAH-UHFFFAOYSA-N
XLogP2.85
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.85
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-chloro-4-fluorobenzoate
CID 8764087
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235581
[2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887503
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490761
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916295
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837798
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 31669059
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524241
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666196
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759430

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate (CID 7887674) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The InChIKey is KDHRSPYOFQSMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O6/c1-10-4-3-5-14(20(23)24)16(10)19-15(21)9-26-17(22)12-7-6-11(25-2)8-13(12)18/h3-8H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate has a molecular weight of 362.31 g/mol, XLogP of 2.85, 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-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7887674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).