2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one

C12H19BrN2O — CID 64999044

IUPAC2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one
SMILESCCC(CC)(CBr)Cn1nc(C)ccc1=O
InChIInChI=1S/C12H19BrN2O/c1-4-12(5-2,8-13)9-15-11(16)7-6-10(3)14-15/h6-7H,4-5,8-9H2,1-3H3
InChIKeyVZIORYVLUGMYMR-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.75
Rot. Bonds5

About 2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one

2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one (PubChem CID 64999044) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one
PubChem CID64999044
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one
SMILESCCC(CC)(CBr)Cn1nc(C)ccc1=O
InChIInChI=1S/C12H19BrN2O/c1-4-12(5-2,8-13)9-15-11(16)7-6-10(3)14-15/h6-7H,4-5,8-9H2,1-3H3
InChIKeyVZIORYVLUGMYMR-UHFFFAOYSA-N
XLogP2.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromobutyl)-6-methyl-3(2H)-pyridazinone
CID 13103481
2-(2,2-Dimethylpropyl)-6-methylpyridazin-3-one
CID 89850535
2-(4-Bromobutyl)-6-(3-methylbut-1-ynyl)pyridazin-3-one
CID 140120068
2-(3-Bromopropyl)-6-methylpyridazin-3-one
CID 13103480
2-(5-Bromopentyl)-6-methylpyridazin-3-one
CID 13103482
2-[2-(Bromomethyl)butyl]-6-methylpyridazin-3-one
CID 64995010
2-(3-Bromo-2,2-dimethylpropyl)-6-methylpyridazin-3-one
CID 64995011
2-(3-Bromo-2-methylpropyl)-6-methylpyridazin-3-one
CID 64995557
2-[2-(Bromomethyl)-2-ethylbutyl]pyridazin-3-one
CID 64998991
2-[[1-(Bromomethyl)cyclopentyl]methyl]-6-methylpyridazin-3-one
CID 65001487
2-[[1-(Bromomethyl)cyclohexyl]methyl]-6-methylpyridazin-3-one
CID 65002243
2-[2-(Bromomethyl)-2-propylpentyl]-6-methylpyridazin-3-one
CID 65005929

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one (CID 64999044) is 2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one is CCC(CC)(CBr)Cn1nc(C)ccc1=O.
What is the InChIKey of 2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one?
The InChIKey is VZIORYVLUGMYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-4-12(5-2,8-13)9-15-11(16)7-6-10(3)14-15/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one?
2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one has a molecular weight of 287.20 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-ethylbutyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 64999044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).