6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene

C12H13ClN2 — CID 11622663

IUPAC6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene
SMILESClc1ccc(C2=CC3(CC2)CNC3)cn1
InChIInChI=1S/C12H13ClN2/c13-11-2-1-10(6-15-11)9-3-4-12(5-9)7-14-8-12/h1-2,5-6,14H,3-4,7-8H2
InChIKeyDJBRCBIAVIZXKW-UHFFFAOYSA-N
MW220.70 g/mol
LogP2.50
Rot. Bonds1

About 6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene

6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene (PubChem CID 11622663) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene.

Molecular Properties

Compound Name6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene
PubChem CID11622663
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene
SMILESClc1ccc(C2=CC3(CC2)CNC3)cn1
InChIInChI=1S/C12H13ClN2/c13-11-2-1-10(6-15-11)9-3-4-12(5-9)7-14-8-12/h1-2,5-6,14H,3-4,7-8H2
InChIKeyDJBRCBIAVIZXKW-UHFFFAOYSA-N
XLogP2.50
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 52.50
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 6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene?
The IUPAC name of 6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene (CID 11622663) is 6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene.
What is the SMILES notation for 6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene?
The canonical SMILES for 6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene is Clc1ccc(C2=CC3(CC2)CNC3)cn1.
What is the InChIKey of 6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene?
The InChIKey is DJBRCBIAVIZXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c13-11-2-1-10(6-15-11)9-3-4-12(5-9)7-14-8-12/h1-2,5-6,14H,3-4,7-8H2.
What are the key properties of 6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene?
6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene has a molecular weight of 220.70 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3-pyridinyl)-2-azaspiro[3.4]oct-5-ene is sourced from PubChem (CID 11622663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).