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

C13H21BrN2O — CID 65005880

IUPAC2-[2-(bromomethyl)-2-propylpentyl]pyridazin-3-one
SMILESCCCC(CBr)(CCC)Cn1ncccc1=O
InChIInChI=1S/C13H21BrN2O/c1-3-7-13(10-14,8-4-2)11-16-12(17)6-5-9-15-16/h5-6,9H,3-4,7-8,10-11H2,1-2H3
InChIKeyRGQOYZJOZSCCHG-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.22
Rot. Bonds7

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

2-[2-(bromomethyl)-2-propylpentyl]pyridazin-3-one (PubChem CID 65005880) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-propylpentyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-propylpentyl]pyridazin-3-one
PubChem CID65005880
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name2-[2-(bromomethyl)-2-propylpentyl]pyridazin-3-one
SMILESCCCC(CBr)(CCC)Cn1ncccc1=O
InChIInChI=1S/C13H21BrN2O/c1-3-7-13(10-14,8-4-2)11-16-12(17)6-5-9-15-16/h5-6,9H,3-4,7-8,10-11H2,1-2H3
InChIKeyRGQOYZJOZSCCHG-UHFFFAOYSA-N
XLogP3.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.22
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)-2-propylpentyl]pyridazin-3-one?
The IUPAC name of 2-[2-(bromomethyl)-2-propylpentyl]pyridazin-3-one (CID 65005880) is 2-[2-(bromomethyl)-2-propylpentyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)-2-propylpentyl]pyridazin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)-2-propylpentyl]pyridazin-3-one is CCCC(CBr)(CCC)Cn1ncccc1=O.
What is the InChIKey of 2-[2-(bromomethyl)-2-propylpentyl]pyridazin-3-one?
The InChIKey is RGQOYZJOZSCCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-3-7-13(10-14,8-4-2)11-16-12(17)6-5-9-15-16/h5-6,9H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-2-propylpentyl]pyridazin-3-one?
2-[2-(bromomethyl)-2-propylpentyl]pyridazin-3-one has a molecular weight of 301.23 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-propylpentyl]pyridazin-3-one is sourced from PubChem (CID 65005880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).