(1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene

C13H12N2 — CID 87915213

IUPAC(1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene
SMILESC#Cc1cncc(C2=C[C@@H]3CNC[C@H]23)c1
InChIInChI=1S/C13H12N2/c1-2-9-3-10(6-14-5-9)12-4-11-7-15-8-13(11)12/h1,3-6,11,13,15H,7-8H2/t11-,13+/m1/s1
InChIKeyOWTSHPDRUNYZMS-YPMHNXCESA-N
MW196.25 g/mol
LogP1.30
Rot. Bonds1

About (1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene

(1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene (PubChem CID 87915213) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene.

Molecular Properties

Compound Name(1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene
PubChem CID87915213
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name(1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene
SMILESC#Cc1cncc(C2=C[C@@H]3CNC[C@H]23)c1
InChIInChI=1S/C13H12N2/c1-2-9-3-10(6-14-5-9)12-4-11-7-15-8-13(11)12/h1,3-6,11,13,15H,7-8H2/t11-,13+/m1/s1
InChIKeyOWTSHPDRUNYZMS-YPMHNXCESA-N
XLogP1.30
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene?
The IUPAC name of (1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene (CID 87915213) is (1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene.
What is the SMILES notation for (1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene?
The canonical SMILES for (1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene is C#Cc1cncc(C2=C[C@@H]3CNC[C@H]23)c1.
What is the InChIKey of (1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene?
The InChIKey is OWTSHPDRUNYZMS-YPMHNXCESA-N. The full InChI is InChI=1S/C13H12N2/c1-2-9-3-10(6-14-5-9)12-4-11-7-15-8-13(11)12/h1,3-6,11,13,15H,7-8H2/t11-,13+/m1/s1.
What are the key properties of (1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene?
(1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene has a molecular weight of 196.25 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene is sourced from PubChem (CID 87915213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).