7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene

C12H14ClN3 — CID 71458995

IUPAC7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene
SMILESClc1ccc(C2=CC3CNCC(C2)C3)nn1
InChIInChI=1S/C12H14ClN3/c13-12-2-1-11(15-16-12)10-4-8-3-9(5-10)7-14-6-8/h1-2,4,8-9,14H,3,5-7H2
InChIKeyBEXHXBAKDDOWBF-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.14
Rot. Bonds1

About 7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene

7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene (PubChem CID 71458995) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene
PubChem CID71458995
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene
SMILESClc1ccc(C2=CC3CNCC(C2)C3)nn1
InChIInChI=1S/C12H14ClN3/c13-12-2-1-11(15-16-12)10-4-8-3-9(5-10)7-14-6-8/h1-2,4,8-9,14H,3,5-7H2
InChIKeyBEXHXBAKDDOWBF-UHFFFAOYSA-N
XLogP2.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene (CID 71458995) is 7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene is Clc1ccc(C2=CC3CNCC(C2)C3)nn1.
What is the InChIKey of 7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene?
The InChIKey is BEXHXBAKDDOWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c13-12-2-1-11(15-16-12)10-4-8-3-9(5-10)7-14-6-8/h1-2,4,8-9,14H,3,5-7H2.
What are the key properties of 7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene?
7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene has a molecular weight of 235.72 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloropyridazin-3-yl)-3-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 71458995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).