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

C14H10N4O3 — CID 137314843

IUPACN-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccccc1
InChIInChI=1S/C14H10N4O3/c19-14(11-4-2-1-3-5-11)16-15-9-10-6-7-12-13(8-10)18(20)21-17-12/h1-9H,(H,16,19)/b15-9+
InChIKeySOSWFNWLXYFSTR-OQLLNIDSSA-N
MW282.26 g/mol
LogP1.23
Rot. Bonds3

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

N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide (PubChem CID 137314843) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide
PubChem CID137314843
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC NameN-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccccc1
InChIInChI=1S/C14H10N4O3/c19-14(11-4-2-1-3-5-11)16-15-9-10-6-7-12-13(8-10)18(20)21-17-12/h1-9H,(H,16,19)/b15-9+
InChIKeySOSWFNWLXYFSTR-OQLLNIDSSA-N
XLogP1.23
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
The IUPAC name of N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide (CID 137314843) is N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
The canonical SMILES for N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccccc1.
What is the InChIKey of N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
The InChIKey is SOSWFNWLXYFSTR-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H10N4O3/c19-14(11-4-2-1-3-5-11)16-15-9-10-6-7-12-13(8-10)18(20)21-17-12/h1-9H,(H,16,19)/b15-9+.
What are the key properties of N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide has a molecular weight of 282.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 137314843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).