4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one

C15H15BrN2O2 — CID 174531538

IUPAC4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one
SMILESCCn1ncc(OC=CCc2ccccc2)c(Br)c1=O
InChIInChI=1S/C15H15BrN2O2/c1-2-18-15(19)14(16)13(11-17-18)20-10-6-9-12-7-4-3-5-8-12/h3-8,10-11H,2,9H2,1H3
InChIKeyDSUNTYXEJLARKJ-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.16
Rot. Bonds5

About 4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one

4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one (PubChem CID 174531538) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one
PubChem CID174531538
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one
SMILESCCn1ncc(OC=CCc2ccccc2)c(Br)c1=O
InChIInChI=1S/C15H15BrN2O2/c1-2-18-15(19)14(16)13(11-17-18)20-10-6-9-12-7-4-3-5-8-12/h3-8,10-11H,2,9H2,1H3
InChIKeyDSUNTYXEJLARKJ-UHFFFAOYSA-N
XLogP3.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one?
The IUPAC name of 4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one (CID 174531538) is 4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one is CCn1ncc(OC=CCc2ccccc2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one?
The InChIKey is DSUNTYXEJLARKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-2-18-15(19)14(16)13(11-17-18)20-10-6-9-12-7-4-3-5-8-12/h3-8,10-11H,2,9H2,1H3.
What are the key properties of 4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one?
4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one has a molecular weight of 335.20 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-5-(3-phenylprop-1-enoxy)pyridazin-3-one is sourced from PubChem (CID 174531538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).