3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C12H17ClN4 — CID 10198922

IUPAC3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(c1ccc(Cl)nn1)CC2
InChIInChI=1S/C12H17ClN4/c1-16-9-2-3-10(16)8-17(7-6-9)12-5-4-11(13)14-15-12/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyNIXZQKSZBTYPFY-UHFFFAOYSA-N
MW252.75 g/mol
LogP1.80
Rot. Bonds1

About 3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 10198922) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is 3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID10198922
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(c1ccc(Cl)nn1)CC2
InChIInChI=1S/C12H17ClN4/c1-16-9-2-3-10(16)8-17(7-6-9)12-5-4-11(13)14-15-12/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyNIXZQKSZBTYPFY-UHFFFAOYSA-N
XLogP1.80
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 10198922) is 3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane is CN1C2CCC1CN(c1ccc(Cl)nn1)CC2.
What is the InChIKey of 3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is NIXZQKSZBTYPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4/c1-16-9-2-3-10(16)8-17(7-6-9)12-5-4-11(13)14-15-12/h4-5,9-10H,2-3,6-8H2,1H3.
What are the key properties of 3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 252.75 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 10198922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).