5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene

C8H11N — CID 123894344

IUPAC5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene
SMILESCC1=CC2CC2CN=C1
InChIInChI=1S/C8H11N/c1-6-2-7-3-8(7)5-9-4-6/h2,4,7-8H,3,5H2,1H3
InChIKeyXEMMJFPYOSNIID-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.65
Rot. Bonds

About 5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene

5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene (PubChem CID 123894344) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene.

Molecular Properties

Compound Name5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene
PubChem CID123894344
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene
SMILESCC1=CC2CC2CN=C1
InChIInChI=1S/C8H11N/c1-6-2-7-3-8(7)5-9-4-6/h2,4,7-8H,3,5H2,1H3
InChIKeyXEMMJFPYOSNIID-UHFFFAOYSA-N
XLogP1.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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5-ethyl-3-methyl-3,4-dihydro-2H-azepine
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3,5-Bis(2-methylpropyl)-2,3-dihydropyridine
CID 123569769
5-propan-2-yl-3,4-dihydro-2H-azepine
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(5E,6Z)-5-ethylidene-7-propan-2-yl-3,4-dihydro-2H-azocine
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene?
The IUPAC name of 5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene (CID 123894344) is 5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene.
What is the SMILES notation for 5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene?
The canonical SMILES for 5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene is CC1=CC2CC2CN=C1.
What is the InChIKey of 5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene?
The InChIKey is XEMMJFPYOSNIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-6-2-7-3-8(7)5-9-4-6/h2,4,7-8H,3,5H2,1H3.
What are the key properties of 5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene?
5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene has a molecular weight of 121.18 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-azabicyclo[5.1.0]octa-3,5-diene is sourced from PubChem (CID 123894344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).