4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

C12H8FN3O4 — CID 5331777

IUPAC4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(F)cc1
InChIInChI=1S/C12H8FN3O4/c13-9-3-1-8(2-4-9)12(17)15-14-7-10-5-6-11(20-10)16(18)19/h1-7H,(H,15,17)/b14-7+
InChIKeyCYNJIHJPJCWRES-VGOFMYFVSA-N
MW277.21 g/mol
LogP2.09
Rot. Bonds4

About 4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 5331777) has the molecular formula C12H8FN3O4 and a molecular weight of 277.21 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
PubChem CID5331777
Molecular FormulaC12H8FN3O4
Molecular Weight277.21 g/mol
Exact Mass277.05
IUPAC Name4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(F)cc1
InChIInChI=1S/C12H8FN3O4/c13-9-3-1-8(2-4-9)12(17)15-14-7-10-5-6-11(20-10)16(18)19/h1-7H,(H,15,17)/b14-7+
InChIKeyCYNJIHJPJCWRES-VGOFMYFVSA-N
XLogP2.09
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 5331777) is 4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The InChIKey is CYNJIHJPJCWRES-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H8FN3O4/c13-9-3-1-8(2-4-9)12(17)15-14-7-10-5-6-11(20-10)16(18)19/h1-7H,(H,15,17)/b14-7+.
What are the key properties of 4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 277.21 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 5331777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).