(1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene

C11H11ClN2 — CID 87915438

IUPAC(1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene
SMILESClc1ccc(C2=CC[C@@H]3CN[C@H]23)cn1
InChIInChI=1S/C11H11ClN2/c12-10-4-2-7(5-13-10)9-3-1-8-6-14-11(8)9/h2-5,8,11,14H,1,6H2/t8-,11+/m1/s1
InChIKeyYISIEWGQDALYIX-KCJUWKMLSA-N
MW206.68 g/mol
LogP2.11
Rot. Bonds1

About (1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene

(1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene (PubChem CID 87915438) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is (1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene.

Molecular Properties

Compound Name(1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene
PubChem CID87915438
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name(1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene
SMILESClc1ccc(C2=CC[C@@H]3CN[C@H]23)cn1
InChIInChI=1S/C11H11ClN2/c12-10-4-2-7(5-13-10)9-3-1-8-6-14-11(8)9/h2-5,8,11,14H,1,6H2/t8-,11+/m1/s1
InChIKeyYISIEWGQDALYIX-KCJUWKMLSA-N
XLogP2.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene?
The IUPAC name of (1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene (CID 87915438) is (1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene.
What is the SMILES notation for (1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene?
The canonical SMILES for (1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene is Clc1ccc(C2=CC[C@@H]3CN[C@H]23)cn1.
What is the InChIKey of (1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene?
The InChIKey is YISIEWGQDALYIX-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H11ClN2/c12-10-4-2-7(5-13-10)9-3-1-8-6-14-11(8)9/h2-5,8,11,14H,1,6H2/t8-,11+/m1/s1.
What are the key properties of (1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene?
(1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene has a molecular weight of 206.68 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene is sourced from PubChem (CID 87915438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).