4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene

C9H11N — CID 155051971

IUPAC4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene
SMILESCc1ncc2c(c1C)CC2
InChIInChI=1S/C9H11N/c1-6-7(2)10-5-8-3-4-9(6)8/h5H,3-4H2,1-2H3
InChIKeyZFHXHGJKPHDOMR-UHFFFAOYSA-N
MW133.19 g/mol
LogP1.80
Rot. Bonds

About 4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene

4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 155051971) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene
PubChem CID155051971
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene
SMILESCc1ncc2c(c1C)CC2
InChIInChI=1S/C9H11N/c1-6-7(2)10-5-8-3-4-9(6)8/h5H,3-4H2,1-2H3
InChIKeyZFHXHGJKPHDOMR-UHFFFAOYSA-N
XLogP1.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene (CID 155051971) is 4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene is Cc1ncc2c(c1C)CC2.
What is the InChIKey of 4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is ZFHXHGJKPHDOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-6-7(2)10-5-8-3-4-9(6)8/h5H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene?
4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 133.19 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-azabicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 155051971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).