[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C13H11FN2O7 — CID 2530658

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11FN2O7/c14-9-2-1-8(5-10(9)16(19)20)15-12(17)7-23-13(18)11-6-21-3-4-22-11/h1-2,5-6H,3-4,7H2,(H,15,17)
InChIKeyNXAYPHKNORXUGM-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.10
Rot. Bonds5

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2530658) has the molecular formula C13H11FN2O7 and a molecular weight of 326.24 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2530658
Molecular FormulaC13H11FN2O7
Molecular Weight326.24 g/mol
Exact Mass326.06
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11FN2O7/c14-9-2-1-8(5-10(9)16(19)20)15-12(17)7-23-13(18)11-6-21-3-4-22-11/h1-2,5-6H,3-4,7H2,(H,15,17)
InChIKeyNXAYPHKNORXUGM-UHFFFAOYSA-N
XLogP1.10
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2530658) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is NXAYPHKNORXUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O7/c14-9-2-1-8(5-10(9)16(19)20)15-12(17)7-23-13(18)11-6-21-3-4-22-11/h1-2,5-6H,3-4,7H2,(H,15,17).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 326.24 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2530658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).