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

C14H10N4O4 — CID 137314821

IUPAC3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1cccc(O)c1
InChIInChI=1S/C14H10N4O4/c19-11-3-1-2-10(7-11)14(20)16-15-8-9-4-5-12-13(6-9)18(21)22-17-12/h1-8,19H,(H,16,20)/b15-8+
InChIKeyLLBDYDQEQRPRJH-OVCLIPMQSA-N
MW298.26 g/mol
LogP0.93
Rot. Bonds3

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

3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide (PubChem CID 137314821) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide
PubChem CID137314821
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Name3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1cccc(O)c1
InChIInChI=1S/C14H10N4O4/c19-11-3-1-2-10(7-11)14(20)16-15-8-9-4-5-12-13(6-9)18(21)22-17-12/h1-8,19H,(H,16,20)/b15-8+
InChIKeyLLBDYDQEQRPRJH-OVCLIPMQSA-N
XLogP0.93
TPSA114.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 44582692
4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 44582695
4-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]benzamide
CID 137314822
2-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]benzamide
CID 137314846
N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-fluoro-5-hydroxy-N-methylbenzamide
CID 137338527
N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109015
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 135804190
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 135804224
N'-[(E)-2,1,3-benzoxadiazol-5-ylmethylidene]-3-hydroxynaphthalene-2-carbohydrazide
CID 9552296
2-Hydroxybenzoic acid, (benzo[1,2,5]oxadiazol-5-ylmethylene)hydrazide
CID 9552299
4-Methoxybenzoic acid, (benzo[1,2,5]oxadiazol-5-ylmethylene)hydrazide
CID 9600911
N-(2,1,3-benzoxadiazol-5-ylmethylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 1504979

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
The IUPAC name of 3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide (CID 137314821) is 3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
The canonical SMILES for 3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1cccc(O)c1.
What is the InChIKey of 3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
The InChIKey is LLBDYDQEQRPRJH-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H10N4O4/c19-11-3-1-2-10(7-11)14(20)16-15-8-9-4-5-12-13(6-9)18(21)22-17-12/h1-8,19H,(H,16,20)/b15-8+.
What are the key properties of 3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide?
3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide has a molecular weight of 298.26 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 137314821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).