2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one

C12H19BrN2O2 — CID 105061599

IUPAC2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC(CBr)C(C)(C)C)n1
InChIInChI=1S/C12H19BrN2O2/c1-12(2,3)9(7-13)8-15-11(16)6-5-10(14-15)17-4/h5-6,9H,7-8H2,1-4H3
InChIKeyJZCZMCDCWSQOMZ-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.31
Rot. Bonds4

About 2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one

2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one (PubChem CID 105061599) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one
PubChem CID105061599
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC(CBr)C(C)(C)C)n1
InChIInChI=1S/C12H19BrN2O2/c1-12(2,3)9(7-13)8-15-11(16)6-5-10(14-15)17-4/h5-6,9H,7-8H2,1-4H3
InChIKeyJZCZMCDCWSQOMZ-UHFFFAOYSA-N
XLogP2.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.31
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 2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one?
The IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one (CID 105061599) is 2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one is COc1ccc(=O)n(CC(CBr)C(C)(C)C)n1.
What is the InChIKey of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one?
The InChIKey is JZCZMCDCWSQOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-12(2,3)9(7-13)8-15-11(16)6-5-10(14-15)17-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one?
2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one has a molecular weight of 303.20 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).