5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole

C14H12B2O4 — CID 15829533

IUPAC5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole
SMILESCc1ccc2c(c1)OB(B1Oc3ccc(C)cc3O1)O2
InChIInChI=1S/C14H12B2O4/c1-9-3-5-11-13(7-9)19-15(17-11)16-18-12-6-4-10(2)8-14(12)20-16/h3-8H,1-2H3
InChIKeyBYFRSHMXUKRPCN-UHFFFAOYSA-N
MW265.87 g/mol
LogP2.60
Rot. Bonds1

About 5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole

5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole (PubChem CID 15829533) has the molecular formula C14H12B2O4 and a molecular weight of 265.87 g/mol. Its IUPAC name is 5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole
PubChem CID15829533
Molecular FormulaC14H12B2O4
Molecular Weight265.87 g/mol
Exact Mass266.09
IUPAC Name5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole
SMILESCc1ccc2c(c1)OB(B1Oc3ccc(C)cc3O1)O2
InChIInChI=1S/C14H12B2O4/c1-9-3-5-11-13(7-9)19-15(17-11)16-18-12-6-4-10(2)8-14(12)20-16/h3-8H,1-2H3
InChIKeyBYFRSHMXUKRPCN-UHFFFAOYSA-N
XLogP2.60
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.87
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole?
The IUPAC name of 5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole (CID 15829533) is 5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole.
What is the SMILES notation for 5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole?
The canonical SMILES for 5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole is Cc1ccc2c(c1)OB(B1Oc3ccc(C)cc3O1)O2.
What is the InChIKey of 5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole?
The InChIKey is BYFRSHMXUKRPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12B2O4/c1-9-3-5-11-13(7-9)19-15(17-11)16-18-12-6-4-10(2)8-14(12)20-16/h3-8H,1-2H3.
What are the key properties of 5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole?
5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole has a molecular weight of 265.87 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(5-methyl-1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole is sourced from PubChem (CID 15829533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).