(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene

C11H10Cl2N2 — CID 87915461

IUPAC(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene
SMILESClc1cc(C2=C[C@H]3CN[C@H]3C2)cnc1Cl
InChIInChI=1S/C11H10Cl2N2/c12-9-2-7(4-15-11(9)13)6-1-8-5-14-10(8)3-6/h1-2,4,8,10,14H,3,5H2/t8-,10-/m0/s1
InChIKeyWMGIHEORDCCCJM-WPRPVWTQSA-N
MW241.12 g/mol
LogP2.76
Rot. Bonds1

About (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene

(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene (PubChem CID 87915461) has the molecular formula C11H10Cl2N2 and a molecular weight of 241.12 g/mol. Its IUPAC name is (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene.

Molecular Properties

Compound Name(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene
PubChem CID87915461
Molecular FormulaC11H10Cl2N2
Molecular Weight241.12 g/mol
Exact Mass240.02
IUPAC Name(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene
SMILESClc1cc(C2=C[C@H]3CN[C@H]3C2)cnc1Cl
InChIInChI=1S/C11H10Cl2N2/c12-9-2-7(4-15-11(9)13)6-1-8-5-14-10(8)3-6/h1-2,4,8,10,14H,3,5H2/t8-,10-/m0/s1
InChIKeyWMGIHEORDCCCJM-WPRPVWTQSA-N
XLogP2.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene with MolForge

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Related Compounds

Homoepibatidine
CID 44327552
5-(6-Chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-4-ene
CID 4694339
3-Chloro-5-(1-methylpyrrolidin-2-yl)pyridine
CID 19421759
2-(5-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 22468080
Epibatidine Dihydrochloride
CID 24833897
2-(5,6-Dichloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 44299196
7-(6-Chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 57486336
(6S)-2-(6-chloropyridin-3-yl)-9-azabicyclo[4.2.1]non-2-ene
CID 44266835
(2R)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 44362178
(2R)-2-(5,6-dichloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 44362502
(+/-)-Homoepibatidine
CID 45263462
2-(6-Chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride
CID 57392207

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene?
The IUPAC name of (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene (CID 87915461) is (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene.
What is the SMILES notation for (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene?
The canonical SMILES for (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene is Clc1cc(C2=C[C@H]3CN[C@H]3C2)cnc1Cl.
What is the InChIKey of (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene?
The InChIKey is WMGIHEORDCCCJM-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H10Cl2N2/c12-9-2-7(4-15-11(9)13)6-1-8-5-14-10(8)3-6/h1-2,4,8,10,14H,3,5H2/t8-,10-/m0/s1.
What are the key properties of (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene?
(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene has a molecular weight of 241.12 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-2-ene is sourced from PubChem (CID 87915461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).