(1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane

C10H13ClN4 — CID 10082372

IUPAC(1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1
InChIInChI=1S/C10H13ClN4/c1-14-5-8-4-7(14)6-15(8)10-3-2-9(11)12-13-10/h2-3,7-8H,4-6H2,1H3/t7-,8-/m0/s1
InChIKeyWKMLUGOFDWMYKZ-YUMQZZPRSA-N
MW224.69 g/mol
LogP1.02
Rot. Bonds1

About (1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 10082372) has the molecular formula C10H13ClN4 and a molecular weight of 224.69 g/mol. Its IUPAC name is (1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID10082372
Molecular FormulaC10H13ClN4
Molecular Weight224.69 g/mol
Exact Mass224.08
IUPAC Name(1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1
InChIInChI=1S/C10H13ClN4/c1-14-5-8-4-7(14)6-15(8)10-3-2-9(11)12-13-10/h2-3,7-8H,4-6H2,1H3/t7-,8-/m0/s1
InChIKeyWKMLUGOFDWMYKZ-YUMQZZPRSA-N
XLogP1.02
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 10082372) is (1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CN1C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1.
What is the InChIKey of (1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is WKMLUGOFDWMYKZ-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H13ClN4/c1-14-5-8-4-7(14)6-15(8)10-3-2-9(11)12-13-10/h2-3,7-8H,4-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of (1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 224.69 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(6-chloropyridazin-3-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 10082372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).