2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene

C8H11N — CID 163860680

IUPAC2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene
SMILESCC1=C(C)C2C=CC1N2
InChIInChI=1S/C8H11N/c1-5-6(2)8-4-3-7(5)9-8/h3-4,7-9H,1-2H3
InChIKeyPCGBCHPXSUVBLP-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.23
Rot. Bonds

About 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene

2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 163860680) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene
PubChem CID163860680
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene
SMILESCC1=C(C)C2C=CC1N2
InChIInChI=1S/C8H11N/c1-5-6(2)8-4-3-7(5)9-8/h3-4,7-9H,1-2H3
InChIKeyPCGBCHPXSUVBLP-UHFFFAOYSA-N
XLogP1.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 86017292
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6-methyl-1,8a-dihydroquinoxaline
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1,2,5-trimethylcyclopenta-1,3-diene;zirconium
CID 174480219
2,7,7-trimethyl-4-methylidene-6-azabicyclo[3.1.1]hept-2-ene
CID 129157010
(3R,4R)-1,2,3,4-tetramethylcyclobutene
CID 15050868
1,2,3,4-tetramethylcyclobutene
CID 565395
4,5-dimethyl-2,5-dihydro-1,2-oxazole
CID 21059269
1,2,4,5-tetramethylcyclopenta-1,3-diene;titanium(3+);trichloride
CID 131674871
4-cyclopropyl-6-methyl-1,2-dihydropyrimidine
CID 118486712
2,3,4-trimethyl-2H-pyran
CID 19800443

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene (CID 163860680) is 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene is CC1=C(C)C2C=CC1N2.
What is the InChIKey of 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is PCGBCHPXSUVBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-5-6(2)8-4-3-7(5)9-8/h3-4,7-9H,1-2H3.
What are the key properties of 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene?
2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 121.18 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 163860680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).