[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C13H8ClFN2O6 — CID 9454791

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cc(Cl)ccc1F
InChIInChI=1S/C13H8ClFN2O6/c14-7-1-2-8(15)9(5-7)16-11(18)6-22-13(19)10-3-4-12(23-10)17(20)21/h1-5H,6H2,(H,16,18)
InChIKeyBCFKXWVOROAXMO-UHFFFAOYSA-N
MW342.67 g/mol
LogP2.78
Rot. Bonds5

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 9454791) has the molecular formula C13H8ClFN2O6 and a molecular weight of 342.67 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID9454791
Molecular FormulaC13H8ClFN2O6
Molecular Weight342.67 g/mol
Exact Mass342.01
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cc(Cl)ccc1F
InChIInChI=1S/C13H8ClFN2O6/c14-7-1-2-8(15)9(5-7)16-11(18)6-22-13(19)10-3-4-12(23-10)17(20)21/h1-5H,6H2,(H,16,18)
InChIKeyBCFKXWVOROAXMO-UHFFFAOYSA-N
XLogP2.78
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 52.78
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-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619970
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454801
[2-(2-acetylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619832
[2-(3,4-difluorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619822
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
CID 4851597
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2646308
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31666110
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654971
N-(5-amino-2-fluorophenyl)-5-nitrofuran-2-carboxamide
CID 43600127

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 9454791) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cc(Cl)ccc1F.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is BCFKXWVOROAXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O6/c14-7-1-2-8(15)9(5-7)16-11(18)6-22-13(19)10-3-4-12(23-10)17(20)21/h1-5H,6H2,(H,16,18).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 342.67 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 9454791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).