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

C16H12N4O4 — CID 44582697

IUPAC4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
SMILESCC(=O)c1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C16H12N4O4/c1-10(21)12-3-5-13(6-4-12)16(22)18-17-9-11-2-7-15-14(8-11)19-24-20(15)23/h2-9H,1H3,(H,18,22)/b17-9+
InChIKeyICTATBHUOIZGJG-RQZCQDPDSA-N
MW324.30 g/mol
LogP1.43
Rot. Bonds4

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

4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide (PubChem CID 44582697) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
PubChem CID44582697
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
SMILESCC(=O)c1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C16H12N4O4/c1-10(21)12-3-5-13(6-4-12)16(22)18-17-9-11-2-7-15-14(8-11)19-24-20(15)23/h2-9H,1H3,(H,18,22)/b17-9+
InChIKeyICTATBHUOIZGJG-RQZCQDPDSA-N
XLogP1.43
TPSA111.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.43
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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Related Compounds

1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea
CID 10662350
3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide
CID 137314849
4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide;methanol
CID 139076899
N-[(3-acetylphenyl)methylideneamino]-4-phenylbenzamide
CID 75306203
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 5405739
4-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 789070
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
4-methyl-5-oxido-N-[(Z)-pyridin-4-ylmethylideneamino]-1,2,5-oxadiazol-5-ium-3-carboxamide
CID 5412442
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-fluorobenzamide
CID 9016709
4-ethyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135673739
N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide
CID 5334007

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The IUPAC name of 4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide (CID 44582697) is 4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The canonical SMILES for 4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide is CC(=O)c1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1.
What is the InChIKey of 4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
The InChIKey is ICTATBHUOIZGJG-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-10(21)12-3-5-13(6-4-12)16(22)18-17-9-11-2-7-15-14(8-11)19-24-20(15)23/h2-9H,1H3,(H,18,22)/b17-9+.
What are the key properties of 4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide?
4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide has a molecular weight of 324.30 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 44582697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).