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

C14H10N2O4 — CID 118717908

IUPAC2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
SMILESO=Cc1ccccc1OCc1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C14H10N2O4/c17-8-11-3-1-2-4-14(11)19-9-10-5-6-12-13(7-10)16(18)20-15-12/h1-8H,9H2
InChIKeyNNITZHHRCTVUCV-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.85
Rot. Bonds4

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

2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde (PubChem CID 118717908) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
PubChem CID118717908
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
SMILESO=Cc1ccccc1OCc1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C14H10N2O4/c17-8-11-3-1-2-4-14(11)19-9-10-5-6-12-13(7-10)16(18)20-15-12/h1-8H,9H2
InChIKeyNNITZHHRCTVUCV-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde?
The IUPAC name of 2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde (CID 118717908) is 2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde.
What is the SMILES notation for 2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde?
The canonical SMILES for 2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde is O=Cc1ccccc1OCc1ccc2no[n+]([O-])c2c1.
What is the InChIKey of 2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde?
The InChIKey is NNITZHHRCTVUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c17-8-11-3-1-2-4-14(11)19-9-10-5-6-12-13(7-10)16(18)20-15-12/h1-8H,9H2.
What are the key properties of 2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde?
2-[(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 2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde is sourced from PubChem (CID 118717908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).