3-tert-butyl-5-chloro-1H-pyridazin-6-one

C8H11ClN2O — CID 117106930

IUPAC3-tert-butyl-5-chloro-1H-pyridazin-6-one
SMILESCC(C)(C)c1cc(Cl)c(=O)[nH]n1
InChIInChI=1S/C8H11ClN2O/c1-8(2,3)6-4-5(9)7(12)11-10-6/h4H,1-3H3,(H,11,12)
InChIKeyKLUFJBOYLYSPQB-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.72
Rot. Bonds

About 3-tert-butyl-5-chloro-1H-pyridazin-6-one

3-tert-butyl-5-chloro-1H-pyridazin-6-one (PubChem CID 117106930) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-1H-pyridazin-6-one
PubChem CID117106930
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name3-tert-butyl-5-chloro-1H-pyridazin-6-one
SMILESCC(C)(C)c1cc(Cl)c(=O)[nH]n1
InChIInChI=1S/C8H11ClN2O/c1-8(2,3)6-4-5(9)7(12)11-10-6/h4H,1-3H3,(H,11,12)
InChIKeyKLUFJBOYLYSPQB-UHFFFAOYSA-N
XLogP1.72
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 3-tert-butyl-5-chloro-1H-pyridazin-6-one (CID 117106930) is 3-tert-butyl-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 3-tert-butyl-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 3-tert-butyl-5-chloro-1H-pyridazin-6-one is CC(C)(C)c1cc(Cl)c(=O)[nH]n1.
What is the InChIKey of 3-tert-butyl-5-chloro-1H-pyridazin-6-one?
The InChIKey is KLUFJBOYLYSPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-8(2,3)6-4-5(9)7(12)11-10-6/h4H,1-3H3,(H,11,12).
What are the key properties of 3-tert-butyl-5-chloro-1H-pyridazin-6-one?
3-tert-butyl-5-chloro-1H-pyridazin-6-one has a molecular weight of 186.64 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 117106930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).