2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile

C11H13N3 — CID 121216392

IUPAC2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile
SMILESCN1[C@@H]2CC[C@H]1CC(=C(C#N)C#N)C2
InChIInChI=1S/C11H13N3/c1-14-10-2-3-11(14)5-8(4-10)9(6-12)7-13/h10-11H,2-5H2,1H3/t10-,11+
InChIKeyOXURGULICMPKNY-PHIMTYICSA-N
MW187.25 g/mol
LogP1.59
Rot. Bonds

About 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile

2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile (PubChem CID 121216392) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile
PubChem CID121216392
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile
SMILESCN1[C@@H]2CC[C@H]1CC(=C(C#N)C#N)C2
InChIInChI=1S/C11H13N3/c1-14-10-2-3-11(14)5-8(4-10)9(6-12)7-13/h10-11H,2-5H2,1H3/t10-,11+
InChIKeyOXURGULICMPKNY-PHIMTYICSA-N
XLogP1.59
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile?
The IUPAC name of 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile (CID 121216392) is 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile is CN1[C@@H]2CC[C@H]1CC(=C(C#N)C#N)C2.
What is the InChIKey of 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile?
The InChIKey is OXURGULICMPKNY-PHIMTYICSA-N. The full InChI is InChI=1S/C11H13N3/c1-14-10-2-3-11(14)5-8(4-10)9(6-12)7-13/h10-11H,2-5H2,1H3/t10-,11+.
What are the key properties of 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile?
2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile has a molecular weight of 187.25 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile is sourced from PubChem (CID 121216392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).