[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C14H13FN2O6 — CID 2127756

IUPAC[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)NNC(=O)c1ccccc1F
InChIInChI=1S/C14H13FN2O6/c15-10-4-2-1-3-9(10)13(19)17-16-12(18)8-23-14(20)11-7-21-5-6-22-11/h1-4,7H,5-6,8H2,(H,16,18)(H,17,19)
InChIKeyMDKSRLMEXUNBTP-UHFFFAOYSA-N
MW324.26 g/mol
LogP0.02
Rot. Bonds4

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

[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2127756) has the molecular formula C14H13FN2O6 and a molecular weight of 324.26 g/mol. Its IUPAC name is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2127756
Molecular FormulaC14H13FN2O6
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)NNC(=O)c1ccccc1F
InChIInChI=1S/C14H13FN2O6/c15-10-4-2-1-3-9(10)13(19)17-16-12(18)8-23-14(20)11-7-21-5-6-22-11/h1-4,7H,5-6,8H2,(H,16,18)(H,17,19)
InChIKeyMDKSRLMEXUNBTP-UHFFFAOYSA-N
XLogP0.02
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763367
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341842
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725646
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763450
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395568
[2-(benzhydrylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2353435
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8762962
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 7724098
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067029
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861641
[2-[[(1R)-1,2-diphenylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8520166
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395510

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2127756) is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)NNC(=O)c1ccccc1F.
What is the InChIKey of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is MDKSRLMEXUNBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O6/c15-10-4-2-1-3-9(10)13(19)17-16-12(18)8-23-14(20)11-7-21-5-6-22-11/h1-4,7H,5-6,8H2,(H,16,18)(H,17,19).
What are the key properties of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 324.26 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2127756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).