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

C11H11BClNO4 — CID 75176039

IUPAC2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2cccc(Cl)c2)OC(=O)C1
InChIInChI=1S/C11H11BClNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3
InChIKeyMFTTTXKHIMZGGS-UHFFFAOYSA-N
MW267.48 g/mol
LogP0.07
Rot. Bonds1

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

2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 75176039) has the molecular formula C11H11BClNO4 and a molecular weight of 267.48 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID75176039
Molecular FormulaC11H11BClNO4
Molecular Weight267.48 g/mol
Exact Mass267.05
IUPAC Name2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2cccc(Cl)c2)OC(=O)C1
InChIInChI=1S/C11H11BClNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3
InChIKeyMFTTTXKHIMZGGS-UHFFFAOYSA-N
XLogP0.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.48
LogP ≤ 50.07
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-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 75176039) is 2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(c2cccc(Cl)c2)OC(=O)C1.
What is the InChIKey of 2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is MFTTTXKHIMZGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BClNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 267.48 g/mol, XLogP of 0.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 75176039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).