4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde

C14H10N2O4 — CID 44560379

IUPAC4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1
InChIInChI=1S/C14H10N2O4/c17-8-10-1-4-12(5-2-10)19-9-11-3-6-13-14(7-11)16(18)20-15-13/h1-8H,9H2
InChIKeyJPLAGBVSDPVGJU-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.85
Rot. Bonds4

About 4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde

4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde (PubChem CID 44560379) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
PubChem CID44560379
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1
InChIInChI=1S/C14H10N2O4/c17-8-10-1-4-12(5-2-10)19-9-11-3-6-13-14(7-11)16(18)20-15-13/h1-8H,9H2
InChIKeyJPLAGBVSDPVGJU-UHFFFAOYSA-N
XLogP1.85
TPSA79.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

5-[(3-Nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71461007
4-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)oxy]benzaldehyde
CID 12122476
(E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
CID 44614308
N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide
CID 71698678
4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 71698679
4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 73352050
2-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 118717908
1-[2-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone
CID 118717927
(4-Methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823002
4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 44582695
(2-Oxochromen-6-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379056
(2-Oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379057

Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde?
The IUPAC name of 4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde (CID 44560379) is 4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde.
What is the SMILES notation for 4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde?
The canonical SMILES for 4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde is O=Cc1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1.
What is the InChIKey of 4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde?
The InChIKey is JPLAGBVSDPVGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c17-8-10-1-4-12(5-2-10)19-9-11-3-6-13-14(7-11)16(18)20-15-13/h1-8H,9H2.
What are the key properties of 4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde?
4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde has a molecular weight of 270.24 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde is sourced from PubChem (CID 44560379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).