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

C13H13BClNO4 — CID 162412273

IUPAC2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(/C=C/c2cccc(Cl)c2)OC(=O)C1
InChIInChI=1S/C13H13BClNO4/c1-16-8-12(17)19-14(20-13(18)9-16)6-5-10-3-2-4-11(15)7-10/h2-7H,8-9H2,1H3/b6-5+
InChIKeyZZOAFLQGZBKMJI-AATRIKPKSA-N
MW293.52 g/mol
LogP1.41
Rot. Bonds2

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

2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 162412273) has the molecular formula C13H13BClNO4 and a molecular weight of 293.52 g/mol. Its IUPAC name is 2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID162412273
Molecular FormulaC13H13BClNO4
Molecular Weight293.52 g/mol
Exact Mass293.06
IUPAC Name2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(/C=C/c2cccc(Cl)c2)OC(=O)C1
InChIInChI=1S/C13H13BClNO4/c1-16-8-12(17)19-14(20-13(18)9-16)6-5-10-3-2-4-11(15)7-10/h2-7H,8-9H2,1H3/b6-5+
InChIKeyZZOAFLQGZBKMJI-AATRIKPKSA-N
XLogP1.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.52
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

trans-2-Phenylvinylboronic acid MIDA ester
CID 71310633
6-Methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310892
2-Benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310673
2-(4-Ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310628
2-[1-(4-Fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 102112643
2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 162411689
2-(3-Chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 75176039
2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 162407416
2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 162409758
6-methyl-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 89891829
2-[1-(4-Chlorophenyl)-2,2-difluoropropyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740944
2-[1-(3-Chlorophenyl)-2,2-difluoroethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740952

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 162412273) is 2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(/C=C/c2cccc(Cl)c2)OC(=O)C1.
What is the InChIKey of 2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is ZZOAFLQGZBKMJI-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13BClNO4/c1-16-8-12(17)19-14(20-13(18)9-16)6-5-10-3-2-4-11(15)7-10/h2-7H,8-9H2,1H3/b6-5+.
What are the key properties of 2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 293.52 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 162412273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).