2-[(5-nitrofuran-2-yl)methylideneamino]benzamide

C12H9N3O4 — CID 693602

IUPAC2-[(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESNC(=O)c1ccccc1/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9N3O4/c13-12(16)9-3-1-2-4-10(9)14-7-8-5-6-11(19-8)15(17)18/h1-7H,(H2,13,16)/b14-7+
InChIKeyYXVVCZWBJZIIGU-VGOFMYFVSA-N
MW259.22 g/mol
LogP2.04
Rot. Bonds4

About 2-[(5-nitrofuran-2-yl)methylideneamino]benzamide

2-[(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 693602) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 2-[(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-[(5-nitrofuran-2-yl)methylideneamino]benzamide
PubChem CID693602
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name2-[(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESNC(=O)c1ccccc1/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9N3O4/c13-12(16)9-3-1-2-4-10(9)14-7-8-5-6-11(19-8)15(17)18/h1-7H,(H2,13,16)/b14-7+
InChIKeyYXVVCZWBJZIIGU-VGOFMYFVSA-N
XLogP2.04
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 52.04
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 2-[(5-nitrofuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 2-[(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 693602) is 2-[(5-nitrofuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-[(5-nitrofuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 2-[(5-nitrofuran-2-yl)methylideneamino]benzamide is NC(=O)c1ccccc1/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-[(5-nitrofuran-2-yl)methylideneamino]benzamide?
The InChIKey is YXVVCZWBJZIIGU-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H9N3O4/c13-12(16)9-3-1-2-4-10(9)14-7-8-5-6-11(19-8)15(17)18/h1-7H,(H2,13,16)/b14-7+.
What are the key properties of 2-[(5-nitrofuran-2-yl)methylideneamino]benzamide?
2-[(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 259.22 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 693602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).