5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne

C13H15N — CID 91012593

IUPAC5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne
SMILESC/C1=N/C#CC2=C(CC1)CC(C)C=C2
InChIInChI=1S/C13H15N/c1-10-3-5-12-7-8-14-11(2)4-6-13(12)9-10/h3,5,10H,4,6,9H2,1-2H3/b14-11-
InChIKeyMYZYDEIXTFTCIA-KAMYIIQDSA-N
MW185.27 g/mol
LogP3.09
Rot. Bonds

About 5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne

5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne (PubChem CID 91012593) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne.

Molecular Properties

Compound Name5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne
PubChem CID91012593
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne
SMILESC/C1=N/C#CC2=C(CC1)CC(C)C=C2
InChIInChI=1S/C13H15N/c1-10-3-5-12-7-8-14-11(2)4-6-13(12)9-10/h3,5,10H,4,6,9H2,1-2H3/b14-11-
InChIKeyMYZYDEIXTFTCIA-KAMYIIQDSA-N
XLogP3.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne?
The IUPAC name of 5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne (CID 91012593) is 5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne.
What is the SMILES notation for 5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne?
The canonical SMILES for 5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne is C/C1=N/C#CC2=C(CC1)CC(C)C=C2.
What is the InChIKey of 5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne?
The InChIKey is MYZYDEIXTFTCIA-KAMYIIQDSA-N. The full InChI is InChI=1S/C13H15N/c1-10-3-5-12-7-8-14-11(2)4-6-13(12)9-10/h3,5,10H,4,6,9H2,1-2H3/b14-11-.
What are the key properties of 5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne?
5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne has a molecular weight of 185.27 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dimethyl-4-azabicyclo[6.4.0]dodeca-1(8),4,11-trien-2-yne is sourced from PubChem (CID 91012593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).