6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione

C13H14BNO4 — CID 134812050

IUPAC6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(/C=C/c2ccccc2)OC(=O)C1
InChIInChI=1S/C13H14BNO4/c1-15-9-12(16)18-14(19-13(17)10-15)8-7-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3/b8-7+
InChIKeyOFLDLTAQNBBGGU-BQYQJAHWSA-N
MW259.07 g/mol
LogP0.76
Rot. Bonds2

About 6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione

6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 134812050) has the molecular formula C13H14BNO4 and a molecular weight of 259.07 g/mol. Its IUPAC name is 6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID134812050
Molecular FormulaC13H14BNO4
Molecular Weight259.07 g/mol
Exact Mass259.10
IUPAC Name6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(/C=C/c2ccccc2)OC(=O)C1
InChIInChI=1S/C13H14BNO4/c1-15-9-12(16)18-14(19-13(17)10-15)8-7-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3/b8-7+
InChIKeyOFLDLTAQNBBGGU-BQYQJAHWSA-N
XLogP0.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 50.76
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 6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 134812050) is 6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(/C=C/c2ccccc2)OC(=O)C1.
What is the InChIKey of 6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is OFLDLTAQNBBGGU-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14BNO4/c1-15-9-12(16)18-14(19-13(17)10-15)8-7-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3/b8-7+.
What are the key properties of 6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 259.07 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 134812050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).