4-tert-butyl-5-methyl-1H-pyridazin-6-one

C9H14N2O — CID 178112824

IUPAC4-tert-butyl-5-methyl-1H-pyridazin-6-one
SMILESCc1c(C(C)(C)C)cn[nH]c1=O
InChIInChI=1S/C9H14N2O/c1-6-7(9(2,3)4)5-10-11-8(6)12/h5H,1-4H3,(H,11,12)
InChIKeyQZVIBUBXWAEFTH-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.38
Rot. Bonds

About 4-tert-butyl-5-methyl-1H-pyridazin-6-one

4-tert-butyl-5-methyl-1H-pyridazin-6-one (PubChem CID 178112824) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-tert-butyl-5-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-tert-butyl-5-methyl-1H-pyridazin-6-one
PubChem CID178112824
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name4-tert-butyl-5-methyl-1H-pyridazin-6-one
SMILESCc1c(C(C)(C)C)cn[nH]c1=O
InChIInChI=1S/C9H14N2O/c1-6-7(9(2,3)4)5-10-11-8(6)12/h5H,1-4H3,(H,11,12)
InChIKeyQZVIBUBXWAEFTH-UHFFFAOYSA-N
XLogP1.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-methyl-1H-pyridazin-6-one?
The IUPAC name of 4-tert-butyl-5-methyl-1H-pyridazin-6-one (CID 178112824) is 4-tert-butyl-5-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-tert-butyl-5-methyl-1H-pyridazin-6-one?
The canonical SMILES for 4-tert-butyl-5-methyl-1H-pyridazin-6-one is Cc1c(C(C)(C)C)cn[nH]c1=O.
What is the InChIKey of 4-tert-butyl-5-methyl-1H-pyridazin-6-one?
The InChIKey is QZVIBUBXWAEFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-6-7(9(2,3)4)5-10-11-8(6)12/h5H,1-4H3,(H,11,12).
What are the key properties of 4-tert-butyl-5-methyl-1H-pyridazin-6-one?
4-tert-butyl-5-methyl-1H-pyridazin-6-one has a molecular weight of 166.22 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 178112824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).