[2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C13H7F2NO6 — CID 2619822

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H7F2NO6/c14-8-2-1-7(5-9(8)15)10(17)6-21-13(18)11-3-4-12(22-11)16(19)20/h1-5H,6H2
InChIKeyGAHUZFRXMFZYAM-UHFFFAOYSA-N
MW311.20 g/mol
LogP2.51
Rot. Bonds5

About [2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2619822) has the molecular formula C13H7F2NO6 and a molecular weight of 311.20 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2619822
Molecular FormulaC13H7F2NO6
Molecular Weight311.20 g/mol
Exact Mass311.02
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H7F2NO6/c14-8-2-1-7(5-9(8)15)10(17)6-21-13(18)11-3-4-12(22-11)16(19)20/h1-5H,6H2
InChIKeyGAHUZFRXMFZYAM-UHFFFAOYSA-N
XLogP2.51
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
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-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 1350815
phenacyl 5-nitrofuran-2-carboxylate
CID 804298
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 7834788
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate
CID 9454869
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454791
[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454834
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-hydroxybenzoate
CID 2624761
(4-bromo-2-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
CID 9454837
[2-(3,4-difluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580054
N-(3,4-difluorophenyl)-5-nitrofuran-2-carboxamide
CID 5153997
[2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619970

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2619822) is [2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is GAHUZFRXMFZYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO6/c14-8-2-1-7(5-9(8)15)10(17)6-21-13(18)11-3-4-12(22-11)16(19)20/h1-5H,6H2.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 311.20 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2619822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).