5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one

C15H24ClN3O — CID 56800506

IUPAC5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one
SMILESCC(C)(C)n1ncc(N2CCCCCCC2)c(Cl)c1=O
InChIInChI=1S/C15H24ClN3O/c1-15(2,3)19-14(20)13(16)12(11-17-19)18-9-7-5-4-6-8-10-18/h11H,4-10H2,1-3H3
InChIKeySKQFHICQRHTIKK-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.42
Rot. Bonds1

About 5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one

5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one (PubChem CID 56800506) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is 5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one.

Molecular Properties

Compound Name5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one
PubChem CID56800506
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one
SMILESCC(C)(C)n1ncc(N2CCCCCCC2)c(Cl)c1=O
InChIInChI=1S/C15H24ClN3O/c1-15(2,3)19-14(20)13(16)12(11-17-19)18-9-7-5-4-6-8-10-18/h11H,4-10H2,1-3H3
InChIKeySKQFHICQRHTIKK-UHFFFAOYSA-N
XLogP3.42
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one?
The IUPAC name of 5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one (CID 56800506) is 5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one.
What is the SMILES notation for 5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one?
The canonical SMILES for 5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one is CC(C)(C)n1ncc(N2CCCCCCC2)c(Cl)c1=O.
What is the InChIKey of 5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one?
The InChIKey is SKQFHICQRHTIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-15(2,3)19-14(20)13(16)12(11-17-19)18-9-7-5-4-6-8-10-18/h11H,4-10H2,1-3H3.
What are the key properties of 5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one?
5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one has a molecular weight of 297.83 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one is sourced from PubChem (CID 56800506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).