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

C14H10N4O4 — CID 44582692

IUPAC4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(O)cc1
InChIInChI=1S/C14H10N4O4/c19-11-4-2-10(3-5-11)14(20)16-15-8-9-1-6-13-12(7-9)17-22-18(13)21/h1-8,19H,(H,16,20)/b15-8+
InChIKeyKTKFTYMMRCXJLS-OVCLIPMQSA-N
MW298.26 g/mol
LogP0.93
Rot. Bonds3

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

4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide (PubChem CID 44582692) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
PubChem CID44582692
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Name4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(O)cc1
InChIInChI=1S/C14H10N4O4/c19-11-4-2-10(3-5-11)14(20)16-15-8-9-1-6-13-12(7-9)17-22-18(13)21/h1-8,19H,(H,16,20)/b15-8+
InChIKeyKTKFTYMMRCXJLS-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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The IUPAC name of 4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide (CID 44582692) is 4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The canonical SMILES for 4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(O)cc1.
What is the InChIKey of 4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The InChIKey is KTKFTYMMRCXJLS-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H10N4O4/c19-11-4-2-10(3-5-11)14(20)16-15-8-9-1-6-13-12(7-9)17-22-18(13)21/h1-8,19H,(H,16,20)/b15-8+.
What are the key properties of 4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-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 4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 44582692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).