2-(2-bromoethyl)-6-methylpyridazin-3-one

C7H9BrN2O — CID 13103479

IUPAC2-(2-bromoethyl)-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CCBr)n1
InChIInChI=1S/C7H9BrN2O/c1-6-2-3-7(11)10(9-6)5-4-8/h2-3H,4-5H2,1H3
InChIKeyYTUPFPALSRJFIF-UHFFFAOYSA-N
MW217.07 g/mol
LogP0.95
Rot. Bonds2

About 2-(2-bromoethyl)-6-methylpyridazin-3-one

2-(2-bromoethyl)-6-methylpyridazin-3-one (PubChem CID 13103479) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 2-(2-bromoethyl)-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(2-bromoethyl)-6-methylpyridazin-3-one
PubChem CID13103479
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name2-(2-bromoethyl)-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CCBr)n1
InChIInChI=1S/C7H9BrN2O/c1-6-2-3-7(11)10(9-6)5-4-8/h2-3H,4-5H2,1H3
InChIKeyYTUPFPALSRJFIF-UHFFFAOYSA-N
XLogP0.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 50.95
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 2-(2-bromoethyl)-6-methylpyridazin-3-one?
The IUPAC name of 2-(2-bromoethyl)-6-methylpyridazin-3-one (CID 13103479) is 2-(2-bromoethyl)-6-methylpyridazin-3-one.
What is the SMILES notation for 2-(2-bromoethyl)-6-methylpyridazin-3-one?
The canonical SMILES for 2-(2-bromoethyl)-6-methylpyridazin-3-one is Cc1ccc(=O)n(CCBr)n1.
What is the InChIKey of 2-(2-bromoethyl)-6-methylpyridazin-3-one?
The InChIKey is YTUPFPALSRJFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c1-6-2-3-7(11)10(9-6)5-4-8/h2-3H,4-5H2,1H3.
What are the key properties of 2-(2-bromoethyl)-6-methylpyridazin-3-one?
2-(2-bromoethyl)-6-methylpyridazin-3-one has a molecular weight of 217.07 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-6-methylpyridazin-3-one is sourced from PubChem (CID 13103479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).