2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one

C11H18N2O2 — CID 62922133

IUPAC2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(O)C(C)(C)C)n1
InChIInChI=1S/C11H18N2O2/c1-8-5-6-10(15)13(12-8)7-9(14)11(2,3)4/h5-6,9,14H,7H2,1-4H3
InChIKeyMRILUINLVVAWDH-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.96
Rot. Bonds2

About 2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one

2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one (PubChem CID 62922133) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one
PubChem CID62922133
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(O)C(C)(C)C)n1
InChIInChI=1S/C11H18N2O2/c1-8-5-6-10(15)13(12-8)7-9(14)11(2,3)4/h5-6,9,14H,7H2,1-4H3
InChIKeyMRILUINLVVAWDH-UHFFFAOYSA-N
XLogP0.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one?
The IUPAC name of 2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one (CID 62922133) is 2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one.
What is the SMILES notation for 2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one?
The canonical SMILES for 2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC(O)C(C)(C)C)n1.
What is the InChIKey of 2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one?
The InChIKey is MRILUINLVVAWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8-5-6-10(15)13(12-8)7-9(14)11(2,3)4/h5-6,9,14H,7H2,1-4H3.
What are the key properties of 2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one?
2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one has a molecular weight of 210.28 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3,3-dimethylbutyl)-6-methylpyridazin-3-one is sourced from PubChem (CID 62922133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).