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

C15H12N4O4 — CID 44582695

IUPAC4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
SMILESCOc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C15H12N4O4/c1-22-12-5-3-11(4-6-12)15(20)17-16-9-10-2-7-14-13(8-10)18-23-19(14)21/h2-9H,1H3,(H,17,20)/b16-9+
InChIKeyPIANZJKWQWXBLK-CXUHLZMHSA-N
MW312.29 g/mol
LogP1.23
Rot. Bonds4

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

4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide (PubChem CID 44582695) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
PubChem CID44582695
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
SMILESCOc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C15H12N4O4/c1-22-12-5-3-11(4-6-12)15(20)17-16-9-10-2-7-14-13(8-10)18-23-19(14)21/h2-9H,1H3,(H,17,20)/b16-9+
InChIKeyPIANZJKWQWXBLK-CXUHLZMHSA-N
XLogP1.23
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.23
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-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The IUPAC name of 4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide (CID 44582695) is 4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The canonical SMILES for 4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide is COc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1.
What is the InChIKey of 4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The InChIKey is PIANZJKWQWXBLK-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-22-12-5-3-11(4-6-12)15(20)17-16-9-10-2-7-14-13(8-10)18-23-19(14)21/h2-9H,1H3,(H,17,20)/b16-9+.
What are the key properties of 4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide has a molecular weight of 312.29 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 44582695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).