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

C8H7N — CID 123936336

IUPAC3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCc1ccc2c(c1)=CN=2
InChIInChI=1S/C8H7N/c1-6-2-3-8-7(4-6)5-9-8/h2-5H,1H3
InChIKeyXYDSDMWGQFVMDB-UHFFFAOYSA-N
MW117.15 g/mol
LogP0.37
Rot. Bonds

About 3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (PubChem CID 123936336) has the molecular formula C8H7N and a molecular weight of 117.15 g/mol. Its IUPAC name is 3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.

Molecular Properties

Compound Name3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
PubChem CID123936336
Molecular FormulaC8H7N
Molecular Weight117.15 g/mol
Exact Mass117.06
IUPAC Name3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCc1ccc2c(c1)=CN=2
InChIInChI=1S/C8H7N/c1-6-2-3-8-7(4-6)5-9-8/h2-5H,1H3
InChIKeyXYDSDMWGQFVMDB-UHFFFAOYSA-N
XLogP0.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The IUPAC name of 3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (CID 123936336) is 3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.
What is the SMILES notation for 3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The canonical SMILES for 3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is Cc1ccc2c(c1)=CN=2.
What is the InChIKey of 3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The InChIKey is XYDSDMWGQFVMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N/c1-6-2-3-8-7(4-6)5-9-8/h2-5H,1H3.
What are the key properties of 3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene has a molecular weight of 117.15 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is sourced from PubChem (CID 123936336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).