2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene

C7H12N2 — CID 167530645

IUPAC2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene
SMILESCN1NC2C=CC1CC2
InChIInChI=1S/C7H12N2/c1-9-7-4-2-6(8-9)3-5-7/h2,4,6-8H,3,5H2,1H3
InChIKeyFTRCHZOEWBYNLU-UHFFFAOYSA-N
MW124.19 g/mol
LogP0.52
Rot. Bonds

About 2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene

2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene (PubChem CID 167530645) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene
PubChem CID167530645
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene
SMILESCN1NC2C=CC1CC2
InChIInChI=1S/C7H12N2/c1-9-7-4-2-6(8-9)3-5-7/h2,4,6-8H,3,5H2,1H3
InChIKeyFTRCHZOEWBYNLU-UHFFFAOYSA-N
XLogP0.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene with MolForge

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

Launch Full Analysis

Related Compounds

Diazabicyclo[5.4.0]undec-5-ene
CID 22258625
2,3-Diazabicyclo[2.2.2]-oct-5-ene
CID 15134096
1,2,3,4,4a,7,8,9-Octahydropyridazino[1,6-a]azepine
CID 67851456
1,2,3,4,4a,7-Hexahydropyrrolo[1,2-b]pyridazine
CID 68277946
1,2,5,5a,6,7,8,9-Octahydropyrido[1,2-b]diazepine
CID 69724115
1,2,3,4,4a,5,8,9-Octahydropyridazino[1,6-a]azepine
CID 139835795
2,3-Diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 15134097
2-Cyclohex-2-en-1-yl-1,1-dimethylhydrazine
CID 107907714
N-cyclohex-2-en-1-ylpiperidin-1-amine
CID 107907720
N-cyclohex-2-en-1-yl-2,6-dimethylpiperidin-1-amine
CID 107907725
N-cyclohex-2-en-1-yl-4-methylpiperazin-1-amine
CID 107907729
(3S)-3-ethenyl-1-methyldiazinane
CID 143379345

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene?
The IUPAC name of 2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene (CID 167530645) is 2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for 2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for 2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene is CN1NC2C=CC1CC2.
What is the InChIKey of 2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene?
The InChIKey is FTRCHZOEWBYNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-9-7-4-2-6(8-9)3-5-7/h2,4,6-8H,3,5H2,1H3.
What are the key properties of 2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene?
2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene has a molecular weight of 124.19 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3-diazabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 167530645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).