4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one

C13H13BrN2O2 — CID 1487499

IUPAC4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one
SMILESCCOc1cnn(-c2ccc(C)cc2)c(=O)c1Br
InChIInChI=1S/C13H13BrN2O2/c1-3-18-11-8-15-16(13(17)12(11)14)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyQETAJFRLSIAOFF-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.70
Rot. Bonds3

About 4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one

4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one (PubChem CID 1487499) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one
PubChem CID1487499
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one
SMILESCCOc1cnn(-c2ccc(C)cc2)c(=O)c1Br
InChIInChI=1S/C13H13BrN2O2/c1-3-18-11-8-15-16(13(17)12(11)14)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyQETAJFRLSIAOFF-UHFFFAOYSA-N
XLogP2.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one (CID 1487499) is 4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one is CCOc1cnn(-c2ccc(C)cc2)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one?
The InChIKey is QETAJFRLSIAOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-3-18-11-8-15-16(13(17)12(11)14)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of 4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one?
4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one has a molecular weight of 309.16 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 1487499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).