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

C16H14N4O4 — CID 73352050

IUPAC4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C16H14N4O4/c1-2-23-13-6-4-12(5-7-13)16(21)18-17-10-11-3-8-15-14(9-11)19-24-20(15)22/h3-10H,2H2,1H3,(H,18,21)/b17-10+
InChIKeyPFQNVDOPXYCICZ-LICLKQGHSA-N
MW326.31 g/mol
LogP1.62
Rot. Bonds5

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

4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide (PubChem CID 73352050) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
PubChem CID73352050
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C16H14N4O4/c1-2-23-13-6-4-12(5-7-13)16(21)18-17-10-11-3-8-15-14(9-11)19-24-20(15)22/h3-10H,2H2,1H3,(H,18,21)/b17-10+
InChIKeyPFQNVDOPXYCICZ-LICLKQGHSA-N
XLogP1.62
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
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-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The IUPAC name of 4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide (CID 73352050) is 4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The canonical SMILES for 4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide is CCOc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1.
What is the InChIKey of 4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The InChIKey is PFQNVDOPXYCICZ-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-2-23-13-6-4-12(5-7-13)16(21)18-17-10-11-3-8-15-14(9-11)19-24-20(15)22/h3-10H,2H2,1H3,(H,18,21)/b17-10+.
What are the key properties of 4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide has a molecular weight of 326.31 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 73352050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).