2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C12H14BNO4 — CID 71310673

IUPAC2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(Cc2ccccc2)OC(=O)C1
InChIInChI=1S/C12H14BNO4/c1-14-8-11(15)17-13(18-12(16)9-14)7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyJCSSTJJRXLARRP-UHFFFAOYSA-N
MW247.06 g/mol
LogP0.29
Rot. Bonds2

About 2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 71310673) has the molecular formula C12H14BNO4 and a molecular weight of 247.06 g/mol. Its IUPAC name is 2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID71310673
Molecular FormulaC12H14BNO4
Molecular Weight247.06 g/mol
Exact Mass247.10
IUPAC Name2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(Cc2ccccc2)OC(=O)C1
InChIInChI=1S/C12H14BNO4/c1-14-8-11(15)17-13(18-12(16)9-14)7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyJCSSTJJRXLARRP-UHFFFAOYSA-N
XLogP0.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 71310673) is 2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(Cc2ccccc2)OC(=O)C1.
What is the InChIKey of 2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is JCSSTJJRXLARRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO4/c1-14-8-11(15)17-13(18-12(16)9-14)7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of 2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 247.06 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 71310673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).