6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole

C10H14N2O — CID 143068947

IUPAC6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole
SMILESCC(C)(C)C1C=Cc2nonc2C1
InChIInChI=1S/C10H14N2O/c1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4-5,7H,6H2,1-3H3
InChIKeyJELIMLPIJIEMKZ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.30
Rot. Bonds

About 6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole

6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole (PubChem CID 143068947) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole
PubChem CID143068947
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole
SMILESCC(C)(C)C1C=Cc2nonc2C1
InChIInChI=1S/C10H14N2O/c1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4-5,7H,6H2,1-3H3
InChIKeyJELIMLPIJIEMKZ-UHFFFAOYSA-N
XLogP2.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole?
The IUPAC name of 6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole (CID 143068947) is 6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole.
What is the SMILES notation for 6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole?
The canonical SMILES for 6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole is CC(C)(C)C1C=Cc2nonc2C1.
What is the InChIKey of 6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole?
The InChIKey is JELIMLPIJIEMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4-5,7H,6H2,1-3H3.
What are the key properties of 6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole?
6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole has a molecular weight of 178.23 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-6,7-dihydro-2,1,3-benzoxadiazole is sourced from PubChem (CID 143068947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).