4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one

C8H9BrN2O2 — CID 10538307

IUPAC4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(OC)c(Br)c1=O
InChIInChI=1S/C8H9BrN2O2/c1-3-4-11-8(12)7(9)6(13-2)5-10-11/h3,5H,1,4H2,2H3
InChIKeyKKDDTGVOXIRUCR-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.20
Rot. Bonds3

About 4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one

4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one (PubChem CID 10538307) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one
PubChem CID10538307
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(OC)c(Br)c1=O
InChIInChI=1S/C8H9BrN2O2/c1-3-4-11-8(12)7(9)6(13-2)5-10-11/h3,5H,1,4H2,2H3
InChIKeyKKDDTGVOXIRUCR-UHFFFAOYSA-N
XLogP1.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one (CID 10538307) is 4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(OC)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one?
The InChIKey is KKDDTGVOXIRUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-3-4-11-8(12)7(9)6(13-2)5-10-11/h3,5H,1,4H2,2H3.
What are the key properties of 4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one?
4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one has a molecular weight of 245.08 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methoxy-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 10538307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).