5-methyl-3-azabicyclo[5.1.0]octa-2,4-diene

C8H11N — CID 91174454

IUPAC5-methyl-3-azabicyclo[5.1.0]octa-2,4-diene
SMILESCC1=CN=CC2CC2C1
InChIInChI=1S/C8H11N/c1-6-2-7-3-8(7)5-9-4-6/h4-5,7-8H,2-3H2,1H3
InChIKeyVBRBIFJHFGDCPX-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.00
Rot. Bonds

About 5-methyl-3-azabicyclo[5.1.0]octa-2,4-diene

5-methyl-3-azabicyclo[5.1.0]octa-2,4-diene (PubChem CID 91174454) 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-2,4-diene.

Molecular Properties

Compound Name5-methyl-3-azabicyclo[5.1.0]octa-2,4-diene
PubChem CID91174454
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name5-methyl-3-azabicyclo[5.1.0]octa-2,4-diene
SMILESCC1=CN=CC2CC2C1
InChIInChI=1S/C8H11N/c1-6-2-7-3-8(7)5-9-4-6/h4-5,7-8H,2-3H2,1H3
InChIKeyVBRBIFJHFGDCPX-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-N-[(E)-2-ethylhex-1-enyl]hexan-1-imine
CID 20436141
2-ethyl-N-(2-ethylhex-1-enyl)hexan-1-imine
CID 53891917
4-butan-2-yl-3H-pyrrole
CID 58890529
5-Methyl-3-propyl-3,4-dihydropyridine
CID 89697915
5-Ethyl-4-methyl-3,4-dihydropyridine
CID 90809154
N-[2-(2-butan-2-ylcyclopropyl)prop-1-enyl]ethanimine
CID 123256793
5-Ethyl-3-azabicyclo[5.1.0]octa-2,4-diene
CID 123356016
3,5-Diethyl-3,4-dihydropyridine
CID 123683490
5,6-dimethyl-4,5-dihydro-3H-azepine
CID 123931522
(3S)-3-butan-2-yl-5-methyl-3,4-dihydropyridine
CID 130438726
5-methyl-6-propyl-4,5-dihydro-3H-azepine
CID 134187220
5,6-Dimethyl-3-azabicyclo[4.1.0]hepta-2,4-diene;ethane
CID 141779812

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-azabicyclo[5.1.0]octa-2,4-diene?
The IUPAC name of 5-methyl-3-azabicyclo[5.1.0]octa-2,4-diene (CID 91174454) is 5-methyl-3-azabicyclo[5.1.0]octa-2,4-diene.
What is the SMILES notation for 5-methyl-3-azabicyclo[5.1.0]octa-2,4-diene?
The canonical SMILES for 5-methyl-3-azabicyclo[5.1.0]octa-2,4-diene is CC1=CN=CC2CC2C1.
What is the InChIKey of 5-methyl-3-azabicyclo[5.1.0]octa-2,4-diene?
The InChIKey is VBRBIFJHFGDCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-6-2-7-3-8(7)5-9-4-6/h4-5,7-8H,2-3H2,1H3.
What are the key properties of 5-methyl-3-azabicyclo[5.1.0]octa-2,4-diene?
5-methyl-3-azabicyclo[5.1.0]octa-2,4-diene has a molecular weight of 121.18 g/mol, XLogP of 2.00, 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-2,4-diene is sourced from PubChem (CID 91174454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).