2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C13H14BNO4 — CID 71310628

IUPAC2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESC=Cc1ccc(B2OC(=O)CN(C)CC(=O)O2)cc1
InChIInChI=1S/C13H14BNO4/c1-3-10-4-6-11(7-5-10)14-18-12(16)8-15(2)9-13(17)19-14/h3-7H,1,8-9H2,2H3
InChIKeyRMGMSNLWDRCFFR-UHFFFAOYSA-N
MW259.07 g/mol
LogP0.06
Rot. Bonds2

About 2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 71310628) has the molecular formula C13H14BNO4 and a molecular weight of 259.07 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID71310628
Molecular FormulaC13H14BNO4
Molecular Weight259.07 g/mol
Exact Mass259.10
IUPAC Name2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESC=Cc1ccc(B2OC(=O)CN(C)CC(=O)O2)cc1
InChIInChI=1S/C13H14BNO4/c1-3-10-4-6-11(7-5-10)14-18-12(16)8-15(2)9-13(17)19-14/h3-7H,1,8-9H2,2H3
InChIKeyRMGMSNLWDRCFFR-UHFFFAOYSA-N
XLogP0.06
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 ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 71310628) is 2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is C=Cc1ccc(B2OC(=O)CN(C)CC(=O)O2)cc1.
What is the InChIKey of 2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is RMGMSNLWDRCFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BNO4/c1-3-10-4-6-11(7-5-10)14-18-12(16)8-15(2)9-13(17)19-14/h3-7H,1,8-9H2,2H3.
What are the key properties of 2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 259.07 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 71310628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).