1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one

C11H8BrFN2O2 — CID 67339588

IUPAC1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one
SMILESO=c1ccn(-c2ccc(Br)c(F)c2)nc1CO
InChIInChI=1S/C11H8BrFN2O2/c12-8-2-1-7(5-9(8)13)15-4-3-11(17)10(6-16)14-15/h1-5,16H,6H2
InChIKeyCCMAZSXCQRFERP-UHFFFAOYSA-N
MW299.10 g/mol
LogP1.63
Rot. Bonds2

About 1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one

1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one (PubChem CID 67339588) has the molecular formula C11H8BrFN2O2 and a molecular weight of 299.10 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one
PubChem CID67339588
Molecular FormulaC11H8BrFN2O2
Molecular Weight299.10 g/mol
Exact Mass297.98
IUPAC Name1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one
SMILESO=c1ccn(-c2ccc(Br)c(F)c2)nc1CO
InChIInChI=1S/C11H8BrFN2O2/c12-8-2-1-7(5-9(8)13)15-4-3-11(17)10(6-16)14-15/h1-5,16H,6H2
InChIKeyCCMAZSXCQRFERP-UHFFFAOYSA-N
XLogP1.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.10
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one (CID 67339588) is 1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one is O=c1ccn(-c2ccc(Br)c(F)c2)nc1CO.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one?
The InChIKey is CCMAZSXCQRFERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O2/c12-8-2-1-7(5-9(8)13)15-4-3-11(17)10(6-16)14-15/h1-5,16H,6H2.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one?
1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one has a molecular weight of 299.10 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-one is sourced from PubChem (CID 67339588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).