[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate

C17H15FN2O6 — CID 9064816

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c1
InChIInChI=1S/C17H15FN2O6/c1-25-9-11-3-2-4-12(7-11)17(22)26-10-16(21)19-15-8-13(20(23)24)5-6-14(15)18/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyQBORKYBYMGMAJX-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.68
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate (PubChem CID 9064816) has the molecular formula C17H15FN2O6 and a molecular weight of 362.31 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
PubChem CID9064816
Molecular FormulaC17H15FN2O6
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c1
InChIInChI=1S/C17H15FN2O6/c1-25-9-11-3-2-4-12(7-11)17(22)26-10-16(21)19-15-8-13(20(23)24)5-6-14(15)18/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyQBORKYBYMGMAJX-UHFFFAOYSA-N
XLogP2.68
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.68
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-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612605
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840305
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557753
N-(2-fluoro-5-nitrophenyl)-4-(methoxymethyl)benzamide
CID 78788740
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064694
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499754
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588581
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2497620
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7908854

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate (CID 9064816) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate?
The InChIKey is QBORKYBYMGMAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O6/c1-25-9-11-3-2-4-12(7-11)17(22)26-10-16(21)19-15-8-13(20(23)24)5-6-14(15)18/h2-8H,9-10H2,1H3,(H,19,21).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate has a molecular weight of 362.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 9064816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).