4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide

C14H9N5O5 — CID 137314845

IUPAC4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N5O5/c20-14(10-2-4-11(5-3-10)18(21)22)16-15-8-9-1-6-12-13(7-9)19(23)24-17-12/h1-8H,(H,16,20)/b15-8+
InChIKeyWYQIARZVWWFEOP-OVCLIPMQSA-N
MW327.26 g/mol
LogP1.13
Rot. Bonds4

About 4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide

4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide (PubChem CID 137314845) has the molecular formula C14H9N5O5 and a molecular weight of 327.26 g/mol. Its IUPAC name is 4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide
PubChem CID137314845
Molecular FormulaC14H9N5O5
Molecular Weight327.26 g/mol
Exact Mass327.06
IUPAC Name4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N5O5/c20-14(10-2-4-11(5-3-10)18(21)22)16-15-8-9-1-6-12-13(7-9)19(23)24-17-12/h1-8H,(H,16,20)/b15-8+
InChIKeyWYQIARZVWWFEOP-OVCLIPMQSA-N
XLogP1.13
TPSA137.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
The IUPAC name of 4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide (CID 137314845) is 4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
The canonical SMILES for 4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
The InChIKey is WYQIARZVWWFEOP-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H9N5O5/c20-14(10-2-4-11(5-3-10)18(21)22)16-15-8-9-1-6-12-13(7-9)19(23)24-17-12/h1-8H,(H,16,20)/b15-8+.
What are the key properties of 4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide has a molecular weight of 327.26 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 137314845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).