2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one

C12H17BrN2O3 — CID 105061609

IUPAC2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC2(CBr)CCOCC2)n1
InChIInChI=1S/C12H17BrN2O3/c1-17-10-2-3-11(16)15(14-10)9-12(8-13)4-6-18-7-5-12/h2-3H,4-9H2,1H3
InChIKeyABKGXKVNVMFJSK-UHFFFAOYSA-N
MW317.18 g/mol
LogP1.44
Rot. Bonds4

About 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one

2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one (PubChem CID 105061609) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one
PubChem CID105061609
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CC2(CBr)CCOCC2)n1
InChIInChI=1S/C12H17BrN2O3/c1-17-10-2-3-11(16)15(14-10)9-12(8-13)4-6-18-7-5-12/h2-3H,4-9H2,1H3
InChIKeyABKGXKVNVMFJSK-UHFFFAOYSA-N
XLogP1.44
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(Bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one
CID 65006537
2-[[4-(Bromomethyl)oxan-4-yl]methyl]pyridazin-3-one
CID 65007267
6-Methoxy-2-(oxan-4-ylmethyl)pyridazin-3-one
CID 86818619
2-[2-(Bromomethyl)-3,3-dimethylbutyl]-6-methoxypyridazin-3-one
CID 105061599
2-[2-(Bromomethyl)-2-ethylbutyl]-6-methoxypyridazin-3-one
CID 105061603
2-[[1-(Bromomethyl)cyclopentyl]methyl]-6-methoxypyridazin-3-one
CID 105061604
2-[[1-(Bromomethyl)cyclohexyl]methyl]-6-methoxypyridazin-3-one
CID 105061613
2-(5-Bromo-3-methylpentyl)-6-methoxypyridazin-3-one
CID 105061614
2-[[4-(Bromomethyl)oxan-4-yl]methyl]-5-methylpyridazin-3-one
CID 106548491
2-[2-(Bromomethyl)-2-propylpentyl]-6-methoxypyridazin-3-one
CID 113675771
6-Methoxy-2-[[4-(sulfanylmethyl)oxan-4-yl]methyl]pyridazin-3-one
CID 113675843

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one?
The IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one (CID 105061609) is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one?
The canonical SMILES for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one is COc1ccc(=O)n(CC2(CBr)CCOCC2)n1.
What is the InChIKey of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one?
The InChIKey is ABKGXKVNVMFJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-17-10-2-3-11(16)15(14-10)9-12(8-13)4-6-18-7-5-12/h2-3H,4-9H2,1H3.
What are the key properties of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one?
2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one has a molecular weight of 317.18 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).