2,1,3-benzoxadiazole-5-carbaldehyde

C7H4N2O2 — CID 2776296

IUPAC2,1,3-benzoxadiazole-5-carbaldehyde
SMILESO=Cc1ccc2nonc2c1
InChIInChI=1S/C7H4N2O2/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-4H
InChIKeySTVDCFOBQWMSHN-UHFFFAOYSA-N
MW148.12 g/mol
LogP1.04
Rot. Bonds1

About 2,1,3-benzoxadiazole-5-carbaldehyde

2,1,3-benzoxadiazole-5-carbaldehyde (PubChem CID 2776296) has the molecular formula C7H4N2O2 and a molecular weight of 148.12 g/mol. Its IUPAC name is 2,1,3-benzoxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2,1,3-benzoxadiazole-5-carbaldehyde
PubChem CID2776296
Molecular FormulaC7H4N2O2
Molecular Weight148.12 g/mol
Exact Mass148.03
IUPAC Name2,1,3-benzoxadiazole-5-carbaldehyde
SMILESO=Cc1ccc2nonc2c1
InChIInChI=1S/C7H4N2O2/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-4H
InChIKeySTVDCFOBQWMSHN-UHFFFAOYSA-N
XLogP1.04
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 4118151
CID 4118151
CID 596263
CID 596263
CID 2776290
CID 2776290
CID 10290873
CID 10290873
CID 44614306
CID 44614306
CID 44614309
CID 44614309
CID 127033259
CID 127033259
CID 339945
CID 339945
CID 2735453
CID 2735453
CID 11600692
CID 11600692
CID 44614580
CID 44614580
CID 44614583
CID 44614583

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazole-5-carbaldehyde?
The IUPAC name of 2,1,3-benzoxadiazole-5-carbaldehyde (CID 2776296) is 2,1,3-benzoxadiazole-5-carbaldehyde.
What is the SMILES notation for 2,1,3-benzoxadiazole-5-carbaldehyde?
The canonical SMILES for 2,1,3-benzoxadiazole-5-carbaldehyde is O=Cc1ccc2nonc2c1.
What is the InChIKey of 2,1,3-benzoxadiazole-5-carbaldehyde?
The InChIKey is STVDCFOBQWMSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-4H.
What are the key properties of 2,1,3-benzoxadiazole-5-carbaldehyde?
2,1,3-benzoxadiazole-5-carbaldehyde has a molecular weight of 148.12 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazole-5-carbaldehyde is sourced from PubChem (CID 2776296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).