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

C14H16BNO4 — CID 162411542

IUPAC6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCc1ccccc1/C=C/B1OC(=O)CN(C)CC(=O)O1
InChIInChI=1S/C14H16BNO4/c1-11-5-3-4-6-12(11)7-8-15-19-13(17)9-16(2)10-14(18)20-15/h3-8H,9-10H2,1-2H3/b8-7+
InChIKeyJKSQOEHASVHCKT-BQYQJAHWSA-N
MW273.10 g/mol
LogP1.07
Rot. Bonds2

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

6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 162411542) has the molecular formula C14H16BNO4 and a molecular weight of 273.10 g/mol. Its IUPAC name is 6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID162411542
Molecular FormulaC14H16BNO4
Molecular Weight273.10 g/mol
Exact Mass273.12
IUPAC Name6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCc1ccccc1/C=C/B1OC(=O)CN(C)CC(=O)O1
InChIInChI=1S/C14H16BNO4/c1-11-5-3-4-6-12(11)7-8-15-19-13(17)9-16(2)10-14(18)20-15/h3-8H,9-10H2,1-2H3/b8-7+
InChIKeyJKSQOEHASVHCKT-BQYQJAHWSA-N
XLogP1.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione with MolForge

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Related Compounds

6-Methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 13600893
trans-2-Phenylvinylboronic acid MIDA ester
CID 71310633
6-Methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310892
3-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
CID 71310656
2-Benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310673
2-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
CID 71310576
2-(4-Ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310628
2-[2-(Bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310870
2-[1-(4-Fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 102112643
2-[1,1-Difluoro-2-(3-methylphenyl)ethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740950
6-methyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740951
2-(2,2-Difluoro-1-phenylethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740953

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 162411542) is 6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione is Cc1ccccc1/C=C/B1OC(=O)CN(C)CC(=O)O1.
What is the InChIKey of 6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is JKSQOEHASVHCKT-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16BNO4/c1-11-5-3-4-6-12(11)7-8-15-19-13(17)9-16(2)10-14(18)20-15/h3-8H,9-10H2,1-2H3/b8-7+.
What are the key properties of 6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 273.10 g/mol, XLogP of 1.07, 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-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 162411542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).