3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene

C12H17N — CID 123246669

IUPAC3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene
SMILESCN1CCCC2=C(C=CCC=C2)C1
InChIInChI=1S/C12H17N/c1-13-9-5-8-11-6-3-2-4-7-12(11)10-13/h3-4,6-7H,2,5,8-10H2,1H3
InChIKeyPIUOVIZHWVMGHB-UHFFFAOYSA-N
MW175.28 g/mol
LogP2.52
Rot. Bonds

About 3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene

3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene (PubChem CID 123246669) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene.

Molecular Properties

Compound Name3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene
PubChem CID123246669
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene
SMILESCN1CCCC2=C(C=CCC=C2)C1
InChIInChI=1S/C12H17N/c1-13-9-5-8-11-6-3-2-4-7-12(11)10-13/h3-4,6-7H,2,5,8-10H2,1H3
InChIKeyPIUOVIZHWVMGHB-UHFFFAOYSA-N
XLogP2.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene?
The IUPAC name of 3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene (CID 123246669) is 3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene.
What is the SMILES notation for 3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene?
The canonical SMILES for 3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene is CN1CCCC2=C(C=CCC=C2)C1.
What is the InChIKey of 3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene?
The InChIKey is PIUOVIZHWVMGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-13-9-5-8-11-6-3-2-4-7-12(11)10-13/h3-4,6-7H,2,5,8-10H2,1H3.
What are the key properties of 3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene?
3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene has a molecular weight of 175.28 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-azabicyclo[5.5.0]dodeca-1(7),8,11-triene is sourced from PubChem (CID 123246669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).