methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone

C28H30B2N2O5 — CID 159443698

About methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone

methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone (PubChem CID 159443698) has the molecular formula C28H30B2N2O5 and a molecular weight of 496.18 g/mol. Its IUPAC name is methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone.

Molecular Properties

• Compound Name: methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone
• PubChem CID: 159443698
• Molecular Formula: C28H30B2N2O5
• Molecular Weight: 496.18 g/mol
• Exact Mass: 496.23
• IUPAC Name: methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone
• SMILES: C.CB1CCc2ccc(CC(=O)c3ccon3)cc21.CB1OCc2ccc(CC(=O)c3ccno3)cc21
• InChI: InChI=1S/C14H14BNO2.C13H12BNO3.CH4/c1-15-6-4-11-3-2-10(8-12(11)15)9-14(17)13-5-7-18-16-13;1-14-11-6-9(2-3-10(11)8-17-14)7-12(16)13-4-5-15-18-13;/h2-3,5,7-8H,4,6,9H2,1H3;2-6H,7-8H2,1H3;1H4
• InChIKey: LSMMASUAWSHPPY-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 95.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.18
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone?

The IUPAC name of methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone (CID 159443698) is methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone.

What is the SMILES notation for methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone?

The canonical SMILES for methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone is C.CB1CCc2ccc(CC(=O)c3ccon3)cc21.CB1OCc2ccc(CC(=O)c3ccno3)cc21.

What is the InChIKey of methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone?

The InChIKey is LSMMASUAWSHPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO2.C13H12BNO3.CH4/c1-15-6-4-11-3-2-10(8-12(11)15)9-14(17)13-5-7-18-16-13;1-14-11-6-9(2-3-10(11)8-17-14)7-12(16)13-4-5-15-18-13;/h2-3,5,7-8H,4,6,9H2,1H3;2-6H,7-8H2,1H3;1H4.

What are the key properties of methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone?

methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone has a molecular weight of 496.18 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone is sourced from PubChem (CID 159443698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).