2-(2-bromoethyl)pyridazin-3-one

C6H7BrN2O — CID 62849419

IUPAC2-(2-bromoethyl)pyridazin-3-one
SMILESO=c1cccnn1CCBr
InChIInChI=1S/C6H7BrN2O/c7-3-5-9-6(10)2-1-4-8-9/h1-2,4H,3,5H2
InChIKeyNTPYBAARWUZYQQ-UHFFFAOYSA-N
MW203.04 g/mol
LogP0.64
Rot. Bonds2

About 2-(2-bromoethyl)pyridazin-3-one

2-(2-bromoethyl)pyridazin-3-one (PubChem CID 62849419) has the molecular formula C6H7BrN2O and a molecular weight of 203.04 g/mol. Its IUPAC name is 2-(2-bromoethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(2-bromoethyl)pyridazin-3-one
PubChem CID62849419
Molecular FormulaC6H7BrN2O
Molecular Weight203.04 g/mol
Exact Mass201.97
IUPAC Name2-(2-bromoethyl)pyridazin-3-one
SMILESO=c1cccnn1CCBr
InChIInChI=1S/C6H7BrN2O/c7-3-5-9-6(10)2-1-4-8-9/h1-2,4H,3,5H2
InChIKeyNTPYBAARWUZYQQ-UHFFFAOYSA-N
XLogP0.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.04
LogP ≤ 50.64
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)pyridazin-3-one?
The IUPAC name of 2-(2-bromoethyl)pyridazin-3-one (CID 62849419) is 2-(2-bromoethyl)pyridazin-3-one.
What is the SMILES notation for 2-(2-bromoethyl)pyridazin-3-one?
The canonical SMILES for 2-(2-bromoethyl)pyridazin-3-one is O=c1cccnn1CCBr.
What is the InChIKey of 2-(2-bromoethyl)pyridazin-3-one?
The InChIKey is NTPYBAARWUZYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O/c7-3-5-9-6(10)2-1-4-8-9/h1-2,4H,3,5H2.
What are the key properties of 2-(2-bromoethyl)pyridazin-3-one?
2-(2-bromoethyl)pyridazin-3-one has a molecular weight of 203.04 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)pyridazin-3-one is sourced from PubChem (CID 62849419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).