4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

C9H9N — CID 123206901

IUPAC4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCC1=c2ccc(C)cc2=N1
InChIInChI=1S/C9H9N/c1-6-3-4-8-7(2)10-9(8)5-6/h3-5H,1-2H3
InChIKeyYKWIQHLBSZFXMJ-UHFFFAOYSA-N
MW131.18 g/mol
LogP0.76
Rot. Bonds

About 4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (PubChem CID 123206901) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is 4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.

Molecular Properties

Compound Name4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
PubChem CID123206901
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCC1=c2ccc(C)cc2=N1
InChIInChI=1S/C9H9N/c1-6-3-4-8-7(2)10-9(8)5-6/h3-5H,1-2H3
InChIKeyYKWIQHLBSZFXMJ-UHFFFAOYSA-N
XLogP0.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The IUPAC name of 4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (CID 123206901) is 4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.
What is the SMILES notation for 4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The canonical SMILES for 4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is CC1=c2ccc(C)cc2=N1.
What is the InChIKey of 4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The InChIKey is YKWIQHLBSZFXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c1-6-3-4-8-7(2)10-9(8)5-6/h3-5H,1-2H3.
What are the key properties of 4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene has a molecular weight of 131.18 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is sourced from PubChem (CID 123206901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).