5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one

C16H19BrN2O2 — CID 170985845

IUPAC5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one
SMILESCOc1c(Br)cc(-c2cc(C)n[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C16H19BrN2O2/c1-9-6-11(15(20)19-18-9)10-7-12(16(2,3)4)14(21-5)13(17)8-10/h6-8H,1-5H3,(H,19,20)
InChIKeyGXSNLMJZBBDSDF-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.81
Rot. Bonds2

About 5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one

5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one (PubChem CID 170985845) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one
PubChem CID170985845
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one
SMILESCOc1c(Br)cc(-c2cc(C)n[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C16H19BrN2O2/c1-9-6-11(15(20)19-18-9)10-7-12(16(2,3)4)14(21-5)13(17)8-10/h6-8H,1-5H3,(H,19,20)
InChIKeyGXSNLMJZBBDSDF-UHFFFAOYSA-N
XLogP3.81
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one?
The IUPAC name of 5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one (CID 170985845) is 5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one?
The canonical SMILES for 5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one is COc1c(Br)cc(-c2cc(C)n[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of 5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one?
The InChIKey is GXSNLMJZBBDSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-9-6-11(15(20)19-18-9)10-7-12(16(2,3)4)14(21-5)13(17)8-10/h6-8H,1-5H3,(H,19,20).
What are the key properties of 5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one?
5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one has a molecular weight of 351.24 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 170985845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).