2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione

C11H18N2O3 — CID 79359718

IUPAC2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(CCC(C)(C)O)[nH]c1=O
InChIInChI=1S/C11H18N2O3/c1-7-8(2)10(15)13(12-9(7)14)6-5-11(3,4)16/h16H,5-6H2,1-4H3,(H,12,14)
InChIKeyJHIGNXXXAUNXDO-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.31
Rot. Bonds3

About 2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione

2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione (PubChem CID 79359718) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione
PubChem CID79359718
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(CCC(C)(C)O)[nH]c1=O
InChIInChI=1S/C11H18N2O3/c1-7-8(2)10(15)13(12-9(7)14)6-5-11(3,4)16/h16H,5-6H2,1-4H3,(H,12,14)
InChIKeyJHIGNXXXAUNXDO-UHFFFAOYSA-N
XLogP0.31
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione (CID 79359718) is 2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione is Cc1c(C)c(=O)n(CCC(C)(C)O)[nH]c1=O.
What is the InChIKey of 2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione?
The InChIKey is JHIGNXXXAUNXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7-8(2)10(15)13(12-9(7)14)6-5-11(3,4)16/h16H,5-6H2,1-4H3,(H,12,14).
What are the key properties of 2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione?
2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione has a molecular weight of 226.28 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutyl)-4,5-dimethyl-1H-pyridazine-3,6-dione is sourced from PubChem (CID 79359718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).