2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one

C9H14N2O3 — CID 54686948

IUPAC2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one
SMILESCOc1c(O)cnn(C(C)(C)C)c1=O
InChIInChI=1S/C9H14N2O3/c1-9(2,3)11-8(13)7(14-4)6(12)5-10-11/h5,12H,1-4H3
InChIKeyQQUJLYNRVXZOFP-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.71
Rot. Bonds1

About 2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one

2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one (PubChem CID 54686948) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one
PubChem CID54686948
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one
SMILESCOc1c(O)cnn(C(C)(C)C)c1=O
InChIInChI=1S/C9H14N2O3/c1-9(2,3)11-8(13)7(14-4)6(12)5-10-11/h5,12H,1-4H3
InChIKeyQQUJLYNRVXZOFP-UHFFFAOYSA-N
XLogP0.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one (CID 54686948) is 2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one is COc1c(O)cnn(C(C)(C)C)c1=O.
What is the InChIKey of 2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one?
The InChIKey is QQUJLYNRVXZOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(2,3)11-8(13)7(14-4)6(12)5-10-11/h5,12H,1-4H3.
What are the key properties of 2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one?
2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one has a molecular weight of 198.22 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-hydroxy-4-methoxypyridazin-3-one is sourced from PubChem (CID 54686948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).