3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane

C17H19ClN4 — CID 11500631

IUPAC3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1C2CCC1CN(c1ccc(-c3ccccc3Cl)nn1)C2
InChIInChI=1S/C17H19ClN4/c1-21-12-6-7-13(21)11-22(10-12)17-9-8-16(19-20-17)14-4-2-3-5-15(14)18/h2-5,8-9,12-13H,6-7,10-11H2,1H3
InChIKeyXBOLMJAIWSSQIB-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.08
Rot. Bonds2

About 3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane

3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 11500631) has the molecular formula C17H19ClN4 and a molecular weight of 314.82 g/mol. Its IUPAC name is 3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID11500631
Molecular FormulaC17H19ClN4
Molecular Weight314.82 g/mol
Exact Mass314.13
IUPAC Name3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1C2CCC1CN(c1ccc(-c3ccccc3Cl)nn1)C2
InChIInChI=1S/C17H19ClN4/c1-21-12-6-7-13(21)11-22(10-12)17-9-8-16(19-20-17)14-4-2-3-5-15(14)18/h2-5,8-9,12-13H,6-7,10-11H2,1H3
InChIKeyXBOLMJAIWSSQIB-UHFFFAOYSA-N
XLogP3.08
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane (CID 11500631) is 3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane is CN1C2CCC1CN(c1ccc(-c3ccccc3Cl)nn1)C2.
What is the InChIKey of 3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is XBOLMJAIWSSQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4/c1-21-12-6-7-13(21)11-22(10-12)17-9-8-16(19-20-17)14-4-2-3-5-15(14)18/h2-5,8-9,12-13H,6-7,10-11H2,1H3.
What are the key properties of 3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 314.82 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chlorophenyl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 11500631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).