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

C6H6N2O — CID 89166855

IUPAC7,7a-dihydro-1,2,3-benzoxadiazole
SMILESC1=CCC2ON=NC2=C1
InChIInChI=1S/C6H6N2O/c1-2-4-6-5(3-1)7-8-9-6/h1-3,6H,4H2
InChIKeyDSXCVXSNFVVJPN-UHFFFAOYSA-N
MW122.13 g/mol
LogP1.60
Rot. Bonds

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

7,7a-dihydro-1,2,3-benzoxadiazole (PubChem CID 89166855) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 7,7a-dihydro-1,2,3-benzoxadiazole.

Molecular Properties

Compound Name7,7a-dihydro-1,2,3-benzoxadiazole
PubChem CID89166855
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name7,7a-dihydro-1,2,3-benzoxadiazole
SMILESC1=CCC2ON=NC2=C1
InChIInChI=1S/C6H6N2O/c1-2-4-6-5(3-1)7-8-9-6/h1-3,6H,4H2
InChIKeyDSXCVXSNFVVJPN-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

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Related Compounds

CID 123674087
CID 123674087

Frequently Asked Questions

What is the IUPAC name of 7,7a-dihydro-1,2,3-benzoxadiazole?
The IUPAC name of 7,7a-dihydro-1,2,3-benzoxadiazole (CID 89166855) is 7,7a-dihydro-1,2,3-benzoxadiazole.
What is the SMILES notation for 7,7a-dihydro-1,2,3-benzoxadiazole?
The canonical SMILES for 7,7a-dihydro-1,2,3-benzoxadiazole is C1=CCC2ON=NC2=C1.
What is the InChIKey of 7,7a-dihydro-1,2,3-benzoxadiazole?
The InChIKey is DSXCVXSNFVVJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c1-2-4-6-5(3-1)7-8-9-6/h1-3,6H,4H2.
What are the key properties of 7,7a-dihydro-1,2,3-benzoxadiazole?
7,7a-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 7,7a-dihydro-1,2,3-benzoxadiazole is sourced from PubChem (CID 89166855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).