1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one

C8H9BrN2O — CID 58348382

IUPAC1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one
SMILESCc1ccc(CC(=O)CBr)nn1
InChIInChI=1S/C8H9BrN2O/c1-6-2-3-7(11-10-6)4-8(12)5-9/h2-3H,4-5H2,1H3
InChIKeyDSAKZQSWBGESLD-UHFFFAOYSA-N
MW229.08 g/mol
LogP1.29
Rot. Bonds3

About 1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one

1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one (PubChem CID 58348382) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one
PubChem CID58348382
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one
SMILESCc1ccc(CC(=O)CBr)nn1
InChIInChI=1S/C8H9BrN2O/c1-6-2-3-7(11-10-6)4-8(12)5-9/h2-3H,4-5H2,1H3
InChIKeyDSAKZQSWBGESLD-UHFFFAOYSA-N
XLogP1.29
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one?
The IUPAC name of 1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one (CID 58348382) is 1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one?
The canonical SMILES for 1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one is Cc1ccc(CC(=O)CBr)nn1.
What is the InChIKey of 1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one?
The InChIKey is DSAKZQSWBGESLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O/c1-6-2-3-7(11-10-6)4-8(12)5-9/h2-3H,4-5H2,1H3.
What are the key properties of 1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one?
1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one has a molecular weight of 229.08 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(6-methylpyridazin-3-yl)propan-2-one is sourced from PubChem (CID 58348382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).