2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one

C13H13BrN2O2 — CID 106548893

IUPAC2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one
SMILESCc1cnn(CCOc2ccc(Br)cc2)c(=O)c1
InChIInChI=1S/C13H13BrN2O2/c1-10-8-13(17)16(15-9-10)6-7-18-12-4-2-11(14)3-5-12/h2-5,8-9H,6-7H2,1H3
InChIKeyCNOKAPLESIAOCV-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.39
Rot. Bonds4

About 2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one

2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one (PubChem CID 106548893) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one
PubChem CID106548893
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one
SMILESCc1cnn(CCOc2ccc(Br)cc2)c(=O)c1
InChIInChI=1S/C13H13BrN2O2/c1-10-8-13(17)16(15-9-10)6-7-18-12-4-2-11(14)3-5-12/h2-5,8-9H,6-7H2,1H3
InChIKeyCNOKAPLESIAOCV-UHFFFAOYSA-N
XLogP2.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one (CID 106548893) is 2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one is Cc1cnn(CCOc2ccc(Br)cc2)c(=O)c1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one?
The InChIKey is CNOKAPLESIAOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-10-8-13(17)16(15-9-10)6-7-18-12-4-2-11(14)3-5-12/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one?
2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one has a molecular weight of 309.16 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 106548893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).