2-[2-(bromomethyl)butyl]pyridazin-3-one

C9H13BrN2O — CID 64994897

IUPAC2-[2-(bromomethyl)butyl]pyridazin-3-one
SMILESCCC(CBr)Cn1ncccc1=O
InChIInChI=1S/C9H13BrN2O/c1-2-8(6-10)7-12-9(13)4-3-5-11-12/h3-5,8H,2,6-7H2,1H3
InChIKeyDNFDQZYALLSDLV-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.66
Rot. Bonds4

About 2-[2-(bromomethyl)butyl]pyridazin-3-one

2-[2-(bromomethyl)butyl]pyridazin-3-one (PubChem CID 64994897) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-[2-(bromomethyl)butyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)butyl]pyridazin-3-one
PubChem CID64994897
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name2-[2-(bromomethyl)butyl]pyridazin-3-one
SMILESCCC(CBr)Cn1ncccc1=O
InChIInChI=1S/C9H13BrN2O/c1-2-8(6-10)7-12-9(13)4-3-5-11-12/h3-5,8H,2,6-7H2,1H3
InChIKeyDNFDQZYALLSDLV-UHFFFAOYSA-N
XLogP1.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.66
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-(bromomethyl)butyl]pyridazin-3-one?
The IUPAC name of 2-[2-(bromomethyl)butyl]pyridazin-3-one (CID 64994897) is 2-[2-(bromomethyl)butyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)butyl]pyridazin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)butyl]pyridazin-3-one is CCC(CBr)Cn1ncccc1=O.
What is the InChIKey of 2-[2-(bromomethyl)butyl]pyridazin-3-one?
The InChIKey is DNFDQZYALLSDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-2-8(6-10)7-12-9(13)4-3-5-11-12/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 2-[2-(bromomethyl)butyl]pyridazin-3-one?
2-[2-(bromomethyl)butyl]pyridazin-3-one has a molecular weight of 245.12 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)butyl]pyridazin-3-one is sourced from PubChem (CID 64994897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).