2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one

C8H11ClN2O2 — CID 54686946

IUPAC2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one
SMILESCC(C)(C)n1ncc(O)c(Cl)c1=O
InChIInChI=1S/C8H11ClN2O2/c1-8(2,3)11-7(13)6(9)5(12)4-10-11/h4,12H,1-3H3
InChIKeyHYHVRDPIPYBIRC-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.36
Rot. Bonds

About 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one

2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one (PubChem CID 54686946) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one
PubChem CID54686946
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Name2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one
SMILESCC(C)(C)n1ncc(O)c(Cl)c1=O
InChIInChI=1S/C8H11ClN2O2/c1-8(2,3)11-7(13)6(9)5(12)4-10-11/h4,12H,1-3H3
InChIKeyHYHVRDPIPYBIRC-UHFFFAOYSA-N
XLogP1.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one (CID 54686946) is 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one is CC(C)(C)n1ncc(O)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one?
The InChIKey is HYHVRDPIPYBIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2/c1-8(2,3)11-7(13)6(9)5(12)4-10-11/h4,12H,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one?
2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one has a molecular weight of 202.64 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one is sourced from PubChem (CID 54686946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).