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

C14H10N2O4 — CID 118717877

IUPAC3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
SMILESO=Cc1cccc(OCc2ccc3no[n+]([O-])c3c2)c1
InChIInChI=1S/C14H10N2O4/c17-8-10-2-1-3-12(6-10)19-9-11-4-5-13-14(7-11)16(18)20-15-13/h1-8H,9H2
InChIKeyWGHJLRMUHZIXGD-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.85
Rot. Bonds4

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

3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde (PubChem CID 118717877) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
PubChem CID118717877
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
SMILESO=Cc1cccc(OCc2ccc3no[n+]([O-])c3c2)c1
InChIInChI=1S/C14H10N2O4/c17-8-10-2-1-3-12(6-10)19-9-11-4-5-13-14(7-11)16(18)20-15-13/h1-8H,9H2
InChIKeyWGHJLRMUHZIXGD-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-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 44560379
(E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
CID 44614308
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
2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine
CID 118717890
[3-(Trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate
CID 2823003
(2,3-Difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823004
(2-Oxochromen-6-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379056
2-(2-Oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379058
3-(2-Oxochromen-6-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379059

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde?
The IUPAC name of 3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde (CID 118717877) is 3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde is O=Cc1cccc(OCc2ccc3no[n+]([O-])c3c2)c1.
What is the InChIKey of 3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde?
The InChIKey is WGHJLRMUHZIXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c17-8-10-2-1-3-12(6-10)19-9-11-4-5-13-14(7-11)16(18)20-15-13/h1-8H,9H2.
What are the key properties of 3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde?
3-[(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 3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde is sourced from PubChem (CID 118717877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).