2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one

C12H19BrN2O — CID 106548487

IUPAC2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one
SMILESCc1cnn(CC(CBr)C(C)(C)C)c(=O)c1
InChIInChI=1S/C12H19BrN2O/c1-9-5-11(16)15(14-7-9)8-10(6-13)12(2,3)4/h5,7,10H,6,8H2,1-4H3
InChIKeyORHNRBNHMHVJEO-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.61
Rot. Bonds3

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

2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one (PubChem CID 106548487) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one
PubChem CID106548487
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one
SMILESCc1cnn(CC(CBr)C(C)(C)C)c(=O)c1
InChIInChI=1S/C12H19BrN2O/c1-9-5-11(16)15(14-7-9)8-10(6-13)12(2,3)4/h5,7,10H,6,8H2,1-4H3
InChIKeyORHNRBNHMHVJEO-UHFFFAOYSA-N
XLogP2.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.61
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-[2-(Bromomethyl)butyl]pyridazin-3-one
CID 64994897
2-[2-(Bromomethyl)-2-ethylbutyl]pyridazin-3-one
CID 64998991
2-[2-(Bromomethyl)-3-methylbutyl]pyridazin-3-one
CID 65011699
2-[2-(Bromomethyl)-3,3-dimethylbutyl]pyridazin-3-one
CID 65014303
2-(4-Amino-3,3-dimethylbutyl)-5-methylpyridazin-3-one
CID 106548356
2-(5-Bromopentyl)-5-methylpyridazin-3-one
CID 106548469
2-[[1-(Bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one
CID 106548471
2-[2-(Bromomethyl)-3-methylbutyl]-5-methylpyridazin-3-one
CID 106548472
2-[2-(Bromomethyl)butyl]-5-methylpyridazin-3-one
CID 106548473
2-[2-(Bromomethyl)pentyl]-5-methylpyridazin-3-one
CID 106548474
2-(9-Bromononyl)-5-methylpyridazin-3-one
CID 106548476
2-(3-Bromopropyl)-5-methylpyridazin-3-one
CID 106548478

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one?
The IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one (CID 106548487) is 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one is Cc1cnn(CC(CBr)C(C)(C)C)c(=O)c1.
What is the InChIKey of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one?
The InChIKey is ORHNRBNHMHVJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-9-5-11(16)15(14-7-9)8-10(6-13)12(2,3)4/h5,7,10H,6,8H2,1-4H3.
What are the key properties of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one?
2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one has a molecular weight of 287.20 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 106548487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).