5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene

C8H9N — CID 58803829

IUPAC5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene
SMILESCC1=CC=NC2=C(C1)C2
InChIInChI=1S/C8H9N/c1-6-2-3-9-8-5-7(8)4-6/h2-3H,4-5H2,1H3
InChIKeyFVBAGSKSLDCUDQ-UHFFFAOYSA-N
MW119.17 g/mol
LogP2.07
Rot. Bonds

About 5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene

5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene (PubChem CID 58803829) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene.

Molecular Properties

Compound Name5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene
PubChem CID58803829
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene
SMILESCC1=CC=NC2=C(C1)C2
InChIInChI=1S/C8H9N/c1-6-2-3-9-8-5-7(8)4-6/h2-3H,4-5H2,1H3
InChIKeyFVBAGSKSLDCUDQ-UHFFFAOYSA-N
XLogP2.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene?
The IUPAC name of 5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene (CID 58803829) is 5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene.
What is the SMILES notation for 5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene?
The canonical SMILES for 5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene is CC1=CC=NC2=C(C1)C2.
What is the InChIKey of 5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene?
The InChIKey is FVBAGSKSLDCUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-6-2-3-9-8-5-7(8)4-6/h2-3H,4-5H2,1H3.
What are the key properties of 5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene?
5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene has a molecular weight of 119.17 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-azabicyclo[5.1.0]octa-1(7),2,4-triene is sourced from PubChem (CID 58803829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).