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

C13H13N3 — CID 146261891

IUPAC2-[(1S,2R)-2-propa-1,2-dienyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile
SMILESC=C=C[C@@H]1C(=C(C#N)C#N)CC2CC[C@@H]1N2
InChIInChI=1S/C13H13N3/c1-2-3-11-12(9(7-14)8-15)6-10-4-5-13(11)16-10/h3,10-11,13,16H,1,4-6H2/t10?,11-,13+/m1/s1
InChIKeyLKJUWJYHJVDUGC-ZNVNOEFISA-N
MW211.27 g/mol
LogP1.81
Rot. Bonds1

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

2-[(1S,2R)-2-propa-1,2-dienyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile (PubChem CID 146261891) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-[(1S,2R)-2-propa-1,2-dienyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1S,2R)-2-propa-1,2-dienyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile
PubChem CID146261891
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2-[(1S,2R)-2-propa-1,2-dienyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile
SMILESC=C=C[C@@H]1C(=C(C#N)C#N)CC2CC[C@@H]1N2
InChIInChI=1S/C13H13N3/c1-2-3-11-12(9(7-14)8-15)6-10-4-5-13(11)16-10/h3,10-11,13,16H,1,4-6H2/t10?,11-,13+/m1/s1
InChIKeyLKJUWJYHJVDUGC-ZNVNOEFISA-N
XLogP1.81
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-propa-1,2-dienyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile?
The IUPAC name of 2-[(1S,2R)-2-propa-1,2-dienyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile (CID 146261891) is 2-[(1S,2R)-2-propa-1,2-dienyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(1S,2R)-2-propa-1,2-dienyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[(1S,2R)-2-propa-1,2-dienyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile is C=C=C[C@@H]1C(=C(C#N)C#N)CC2CC[C@@H]1N2.
What is the InChIKey of 2-[(1S,2R)-2-propa-1,2-dienyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile?
The InChIKey is LKJUWJYHJVDUGC-ZNVNOEFISA-N. The full InChI is InChI=1S/C13H13N3/c1-2-3-11-12(9(7-14)8-15)6-10-4-5-13(11)16-10/h3,10-11,13,16H,1,4-6H2/t10?,11-,13+/m1/s1.
What are the key properties of 2-[(1S,2R)-2-propa-1,2-dienyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile?
2-[(1S,2R)-2-propa-1,2-dienyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile has a molecular weight of 211.27 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-propa-1,2-dienyl-8-azabicyclo[3.2.1]octan-3-ylidene]propanedinitrile is sourced from PubChem (CID 146261891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).