2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one

C11H17BrN2O — CID 106548472

IUPAC2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one
SMILESCc1cnn(CC(CBr)C(C)C)c(=O)c1
InChIInChI=1S/C11H17BrN2O/c1-8(2)10(5-12)7-14-11(15)4-9(3)6-13-14/h4,6,8,10H,5,7H2,1-3H3
InChIKeyVCSOBLXALGJTAU-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.22
Rot. Bonds4

About 2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one

2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one (PubChem CID 106548472) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one
PubChem CID106548472
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one
SMILESCc1cnn(CC(CBr)C(C)C)c(=O)c1
InChIInChI=1S/C11H17BrN2O/c1-8(2)10(5-12)7-14-11(15)4-9(3)6-13-14/h4,6,8,10H,5,7H2,1-3H3
InChIKeyVCSOBLXALGJTAU-UHFFFAOYSA-N
XLogP2.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.22
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)-3-methylbutyl]-5-methylpyridazin-3-one?
The IUPAC name of 2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one (CID 106548472) is 2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one is Cc1cnn(CC(CBr)C(C)C)c(=O)c1.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one?
The InChIKey is VCSOBLXALGJTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-8(2)10(5-12)7-14-11(15)4-9(3)6-13-14/h4,6,8,10H,5,7H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one?
2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one has a molecular weight of 273.17 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 106548472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).