3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

C12H8N4O6 — CID 6893983

IUPAC3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H8N4O6/c17-12(8-2-1-3-9(6-8)15(18)19)14-13-7-10-4-5-11(22-10)16(20)21/h1-7H,(H,14,17)/b13-7+
InChIKeySUPOWFAECZKOCS-NTUHNPAUSA-N
MW304.22 g/mol
LogP1.86
Rot. Bonds5

About 3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 6893983) has the molecular formula C12H8N4O6 and a molecular weight of 304.22 g/mol. Its IUPAC name is 3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
PubChem CID6893983
Molecular FormulaC12H8N4O6
Molecular Weight304.22 g/mol
Exact Mass304.04
IUPAC Name3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H8N4O6/c17-12(8-2-1-3-9(6-8)15(18)19)14-13-7-10-4-5-11(22-10)16(20)21/h1-7H,(H,14,17)/b13-7+
InChIKeySUPOWFAECZKOCS-NTUHNPAUSA-N
XLogP1.86
TPSA140.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 6893983) is 3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The InChIKey is SUPOWFAECZKOCS-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H8N4O6/c17-12(8-2-1-3-9(6-8)15(18)19)14-13-7-10-4-5-11(22-10)16(20)21/h1-7H,(H,14,17)/b13-7+.
What are the key properties of 3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 304.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 6893983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).