3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

C12H8N4O7 — CID 44568393

IUPAC3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C12H8N4O7/c17-10-5-7(1-3-9(10)15(19)20)12(18)14-13-6-8-2-4-11(23-8)16(21)22/h1-6,17H,(H,14,18)/b13-6+
InChIKeyWZXXIIVEMXCASZ-AWNIVKPZSA-N
MW320.22 g/mol
LogP1.57
Rot. Bonds5

About 3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 44568393) has the molecular formula C12H8N4O7 and a molecular weight of 320.22 g/mol. Its IUPAC name is 3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
PubChem CID44568393
Molecular FormulaC12H8N4O7
Molecular Weight320.22 g/mol
Exact Mass320.04
IUPAC Name3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C12H8N4O7/c17-10-5-7(1-3-9(10)15(19)20)12(18)14-13-6-8-2-4-11(23-8)16(21)22/h1-6,17H,(H,14,18)/b13-6+
InChIKeyWZXXIIVEMXCASZ-AWNIVKPZSA-N
XLogP1.57
TPSA161.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 44568393) is 3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The InChIKey is WZXXIIVEMXCASZ-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H8N4O7/c17-10-5-7(1-3-9(10)15(19)20)12(18)14-13-6-8-2-4-11(23-8)16(21)22/h1-6,17H,(H,14,18)/b13-6+.
What are the key properties of 3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 320.22 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44568393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).