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

C15H17ClN2O2 — CID 13246205

IUPAC2-tert-butyl-4-chloro-5-phenylmethoxypyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccccc2)c(Cl)c1=O
InChIInChI=1S/C15H17ClN2O2/c1-15(2,3)18-14(19)13(16)12(9-17-18)20-10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyIZJRZURBMVAUNT-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.23
Rot. Bonds3

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

2-tert-butyl-4-chloro-5-phenylmethoxypyridazin-3-one (PubChem CID 13246205) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-phenylmethoxypyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-phenylmethoxypyridazin-3-one
PubChem CID13246205
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name2-tert-butyl-4-chloro-5-phenylmethoxypyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccccc2)c(Cl)c1=O
InChIInChI=1S/C15H17ClN2O2/c1-15(2,3)18-14(19)13(16)12(9-17-18)20-10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyIZJRZURBMVAUNT-UHFFFAOYSA-N
XLogP3.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-phenylmethoxypyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-phenylmethoxypyridazin-3-one (CID 13246205) is 2-tert-butyl-4-chloro-5-phenylmethoxypyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-phenylmethoxypyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-phenylmethoxypyridazin-3-one is CC(C)(C)n1ncc(OCc2ccccc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-phenylmethoxypyridazin-3-one?
The InChIKey is IZJRZURBMVAUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-15(2,3)18-14(19)13(16)12(9-17-18)20-10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-phenylmethoxypyridazin-3-one?
2-tert-butyl-4-chloro-5-phenylmethoxypyridazin-3-one has a molecular weight of 292.77 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-phenylmethoxypyridazin-3-one is sourced from PubChem (CID 13246205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).