[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C14H11FN2O6 — CID 2364212

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccc(F)cc1
InChIInChI=1S/C14H11FN2O6/c15-10-3-1-9(2-4-10)7-16-12(18)8-22-14(19)11-5-6-13(23-11)17(20)21/h1-6H,7-8H2,(H,16,18)
InChIKeyOADKNQYHZBAGPD-UHFFFAOYSA-N
MW322.25 g/mol
LogP1.80
Rot. Bonds6

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2364212) has the molecular formula C14H11FN2O6 and a molecular weight of 322.25 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2364212
Molecular FormulaC14H11FN2O6
Molecular Weight322.25 g/mol
Exact Mass322.06
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccc(F)cc1
InChIInChI=1S/C14H11FN2O6/c15-10-3-1-9(2-4-10)7-16-12(18)8-22-14(19)11-5-6-13(23-11)17(20)21/h1-6H,7-8H2,(H,16,18)
InChIKeyOADKNQYHZBAGPD-UHFFFAOYSA-N
XLogP1.80
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 51.80
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

N-benzyl-5-nitrofuran-2-carboxamide
CID 2796393
[2-(2-Methoxy-5-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2087577
[2-Oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 2099057
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2351999
[2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2380164
[2-(Cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387307
[2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387351
5-nitro-N-[3-(trifluoromethyl)cyclohexyl]furan-2-carboxamide
CID 4178147
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 4433217
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 5072871
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794840
2-Furancarboxamide, N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-
CID 3006137

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2364212) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is OADKNQYHZBAGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O6/c15-10-3-1-9(2-4-10)7-16-12(18)8-22-14(19)11-5-6-13(23-11)17(20)21/h1-6H,7-8H2,(H,16,18).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 322.25 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2364212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).