5,7a-dihydro-1,2,3-benzoxadiazole

C6H6N2O — CID 123674087

IUPAC5,7a-dihydro-1,2,3-benzoxadiazole
SMILESC1=CC2ON=NC2=CC1
InChIInChI=1S/C6H6N2O/c1-2-4-6-5(3-1)7-8-9-6/h2-4,6H,1H2
InChIKeyDGFVDJKJTSGYRC-UHFFFAOYSA-N
MW122.13 g/mol
LogP1.60
Rot. Bonds

About 5,7a-dihydro-1,2,3-benzoxadiazole

5,7a-dihydro-1,2,3-benzoxadiazole (PubChem CID 123674087) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 5,7a-dihydro-1,2,3-benzoxadiazole.

Molecular Properties

Compound Name5,7a-dihydro-1,2,3-benzoxadiazole
PubChem CID123674087
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name5,7a-dihydro-1,2,3-benzoxadiazole
SMILESC1=CC2ON=NC2=CC1
InChIInChI=1S/C6H6N2O/c1-2-4-6-5(3-1)7-8-9-6/h2-4,6H,1H2
InChIKeyDGFVDJKJTSGYRC-UHFFFAOYSA-N
XLogP1.60
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7a-dihydro-1,2,3-benzoxadiazole?
The IUPAC name of 5,7a-dihydro-1,2,3-benzoxadiazole (CID 123674087) is 5,7a-dihydro-1,2,3-benzoxadiazole.
What is the SMILES notation for 5,7a-dihydro-1,2,3-benzoxadiazole?
The canonical SMILES for 5,7a-dihydro-1,2,3-benzoxadiazole is C1=CC2ON=NC2=CC1.
What is the InChIKey of 5,7a-dihydro-1,2,3-benzoxadiazole?
The InChIKey is DGFVDJKJTSGYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c1-2-4-6-5(3-1)7-8-9-6/h2-4,6H,1H2.
What are the key properties of 5,7a-dihydro-1,2,3-benzoxadiazole?
5,7a-dihydro-1,2,3-benzoxadiazole has a molecular weight of 122.13 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7a-dihydro-1,2,3-benzoxadiazole is sourced from PubChem (CID 123674087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).