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

C6H6N2O — CID 21040229

IUPAC1,7a-dihydro-2,1,3-benzoxadiazole
SMILESC1=CC2=NONC2C=C1
InChIInChI=1S/C6H6N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-5,7H
InChIKeyCOWQYACDQYFTHW-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.37
Rot. Bonds

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

1,7a-dihydro-2,1,3-benzoxadiazole (PubChem CID 21040229) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 1,7a-dihydro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name1,7a-dihydro-2,1,3-benzoxadiazole
PubChem CID21040229
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name1,7a-dihydro-2,1,3-benzoxadiazole
SMILESC1=CC2=NONC2C=C1
InChIInChI=1S/C6H6N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-5,7H
InChIKeyCOWQYACDQYFTHW-UHFFFAOYSA-N
XLogP0.37
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,7a-dihydro-2,1,3-benzoxadiazole?
The IUPAC name of 1,7a-dihydro-2,1,3-benzoxadiazole (CID 21040229) is 1,7a-dihydro-2,1,3-benzoxadiazole.
What is the SMILES notation for 1,7a-dihydro-2,1,3-benzoxadiazole?
The canonical SMILES for 1,7a-dihydro-2,1,3-benzoxadiazole is C1=CC2=NONC2C=C1.
What is the InChIKey of 1,7a-dihydro-2,1,3-benzoxadiazole?
The InChIKey is COWQYACDQYFTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-5,7H.
What are the key properties of 1,7a-dihydro-2,1,3-benzoxadiazole?
1,7a-dihydro-2,1,3-benzoxadiazole has a molecular weight of 122.13 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7a-dihydro-2,1,3-benzoxadiazole is sourced from PubChem (CID 21040229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).