5-(2-bromoacetyl)-2-methylpyridazin-3-one

C7H7BrN2O2 — CID 166055147

IUPAC5-(2-bromoacetyl)-2-methylpyridazin-3-one
SMILESCn1ncc(C(=O)CBr)cc1=O
InChIInChI=1S/C7H7BrN2O2/c1-10-7(12)2-5(4-9-10)6(11)3-8/h2,4H,3H2,1H3
InChIKeyVUNJPKVEEHITRY-UHFFFAOYSA-N
MW231.05 g/mol
LogP0.36
Rot. Bonds2

About 5-(2-bromoacetyl)-2-methylpyridazin-3-one

5-(2-bromoacetyl)-2-methylpyridazin-3-one (PubChem CID 166055147) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is 5-(2-bromoacetyl)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-(2-bromoacetyl)-2-methylpyridazin-3-one
PubChem CID166055147
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Name5-(2-bromoacetyl)-2-methylpyridazin-3-one
SMILESCn1ncc(C(=O)CBr)cc1=O
InChIInChI=1S/C7H7BrN2O2/c1-10-7(12)2-5(4-9-10)6(11)3-8/h2,4H,3H2,1H3
InChIKeyVUNJPKVEEHITRY-UHFFFAOYSA-N
XLogP0.36
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(2-bromoacetyl)-2-methylpyridazin-3-one?
The IUPAC name of 5-(2-bromoacetyl)-2-methylpyridazin-3-one (CID 166055147) is 5-(2-bromoacetyl)-2-methylpyridazin-3-one.
What is the SMILES notation for 5-(2-bromoacetyl)-2-methylpyridazin-3-one?
The canonical SMILES for 5-(2-bromoacetyl)-2-methylpyridazin-3-one is Cn1ncc(C(=O)CBr)cc1=O.
What is the InChIKey of 5-(2-bromoacetyl)-2-methylpyridazin-3-one?
The InChIKey is VUNJPKVEEHITRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c1-10-7(12)2-5(4-9-10)6(11)3-8/h2,4H,3H2,1H3.
What are the key properties of 5-(2-bromoacetyl)-2-methylpyridazin-3-one?
5-(2-bromoacetyl)-2-methylpyridazin-3-one has a molecular weight of 231.05 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoacetyl)-2-methylpyridazin-3-one is sourced from PubChem (CID 166055147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).