[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate

C13H9FN2O6 — CID 2715186

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
SMILESO=C(COC(=O)c1ccco1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9FN2O6/c14-9-4-3-8(6-10(9)16(19)20)15-12(17)7-22-13(18)11-2-1-5-21-11/h1-6H,7H2,(H,15,17)
InChIKeyUFJJVTXGRUIJAP-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.12
Rot. Bonds5

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate (PubChem CID 2715186) has the molecular formula C13H9FN2O6 and a molecular weight of 308.22 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
PubChem CID2715186
Molecular FormulaC13H9FN2O6
Molecular Weight308.22 g/mol
Exact Mass308.04
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
SMILESO=C(COC(=O)c1ccco1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9FN2O6/c14-9-4-3-8(6-10(9)16(19)20)15-12(17)7-22-13(18)11-2-1-5-21-11/h1-6H,7H2,(H,15,17)
InChIKeyUFJJVTXGRUIJAP-UHFFFAOYSA-N
XLogP2.12
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.12
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-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 42966204
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2444874
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342714
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505184
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31633710
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751339
(2-anilino-2-oxoethyl) furan-2-carboxylate
CID 2352919

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate (CID 2715186) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate is O=C(COC(=O)c1ccco1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate?
The InChIKey is UFJJVTXGRUIJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O6/c14-9-4-3-8(6-10(9)16(19)20)15-12(17)7-22-13(18)11-2-1-5-21-11/h1-6H,7H2,(H,15,17).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate has a molecular weight of 308.22 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate is sourced from PubChem (CID 2715186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).