2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene

C13H22N2 — CID 171606227

IUPAC2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene
SMILESCC(C)(C)C1=NN=CC2C1C2C(C)(C)C
InChIInChI=1S/C13H22N2/c1-12(2,3)10-8-7-14-15-11(9(8)10)13(4,5)6/h7-10H,1-6H3
InChIKeyYCWXOKWWUDEEAU-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.38
Rot. Bonds

About 2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene

2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 171606227) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene
PubChem CID171606227
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene
SMILESCC(C)(C)C1=NN=CC2C1C2C(C)(C)C
InChIInChI=1S/C13H22N2/c1-12(2,3)10-8-7-14-15-11(9(8)10)13(4,5)6/h7-10H,1-6H3
InChIKeyYCWXOKWWUDEEAU-UHFFFAOYSA-N
XLogP3.38
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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calcium bis(2,5-ditert-butylpyrrol-5-ide)
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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene (CID 171606227) is 2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene is CC(C)(C)C1=NN=CC2C1C2C(C)(C)C.
What is the InChIKey of 2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is YCWXOKWWUDEEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-12(2,3)10-8-7-14-15-11(9(8)10)13(4,5)6/h7-10H,1-6H3.
What are the key properties of 2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene?
2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 206.33 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 171606227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).