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

C12H17BrN2O2 — CID 65006537

IUPAC2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC2(CBr)CCOCC2)n1
InChIInChI=1S/C12H17BrN2O2/c1-10-2-3-11(16)15(14-10)9-12(8-13)4-6-17-7-5-12/h2-3H,4-9H2,1H3
InChIKeyDPWSDXMGTOLHMN-UHFFFAOYSA-N
MW301.18 g/mol
LogP1.74
Rot. Bonds3

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

2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one (PubChem CID 65006537) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one
PubChem CID65006537
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC2(CBr)CCOCC2)n1
InChIInChI=1S/C12H17BrN2O2/c1-10-2-3-11(16)15(14-10)9-12(8-13)4-6-17-7-5-12/h2-3H,4-9H2,1H3
InChIKeyDPWSDXMGTOLHMN-UHFFFAOYSA-N
XLogP1.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.74
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-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one (CID 65006537) is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC2(CBr)CCOCC2)n1.
What is the InChIKey of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one?
The InChIKey is DPWSDXMGTOLHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-10-2-3-11(16)15(14-10)9-12(8-13)4-6-17-7-5-12/h2-3H,4-9H2,1H3.
What are the key properties of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one?
2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one has a molecular weight of 301.18 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 65006537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).