4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one

C12H19BrN2O — CID 82443355

IUPAC4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one
SMILESCC(C)Cn1nc(C(C)C)cc(CBr)c1=O
InChIInChI=1S/C12H19BrN2O/c1-8(2)7-15-12(16)10(6-13)5-11(14-15)9(3)4/h5,8-9H,6-7H2,1-4H3
InChIKeyBHTMSDYEAVSQSM-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.92
Rot. Bonds4

About 4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one

4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one (PubChem CID 82443355) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one
PubChem CID82443355
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one
SMILESCC(C)Cn1nc(C(C)C)cc(CBr)c1=O
InChIInChI=1S/C12H19BrN2O/c1-8(2)7-15-12(16)10(6-13)5-11(14-15)9(3)4/h5,8-9H,6-7H2,1-4H3
InChIKeyBHTMSDYEAVSQSM-UHFFFAOYSA-N
XLogP2.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.92
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

4-(bromomethyl)-2-methyl-6-propan-2-ylpyridazin-3-one
CID 82443132
4-[(cyclopropylamino)methyl]-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one
CID 82443346
4-(2-aminopropan-2-yl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one
CID 82443362
6-methyl-4-(methylaminomethyl)-2-(2-methylpropyl)pyridazin-3-one
CID 82442860
5-methyl-1-(2-methylpropyl)-3-propan-2-ylpyrazole
CID 178050223
5-chloro-1-(2-methylpropyl)-3-propan-2-ylpyrazole
CID 66021366
6-methyl-2-(2-methylpropyl)-4-(propylaminomethyl)pyridazin-3-one
CID 82442863
4-[(2-methylpropylamino)methyl]-6-propan-2-yl-2-propylpyridazin-3-one
CID 82443259
4-(2-aminopropan-2-yl)-6-methyl-2-(2-methylpropyl)pyridazin-3-one
CID 82442880
2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one
CID 82443366
2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride
CID 82443676
2-ethyl-6-propan-2-yl-4-(propylaminomethyl)pyridazin-3-one
CID 82443197

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one (CID 82443355) is 4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one is CC(C)Cn1nc(C(C)C)cc(CBr)c1=O.
What is the InChIKey of 4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one?
The InChIKey is BHTMSDYEAVSQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-8(2)7-15-12(16)10(6-13)5-11(14-15)9(3)4/h5,8-9H,6-7H2,1-4H3.
What are the key properties of 4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one?
4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one has a molecular weight of 287.20 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 82443355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).