2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane

C13H18BClO3 — CID 53433633

IUPAC2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESCOc1ccc(B2OC(C)CC(C)(C)O2)c(Cl)c1
InChIInChI=1S/C13H18BClO3/c1-9-8-13(2,3)18-14(17-9)11-6-5-10(16-4)7-12(11)15/h5-7,9H,8H2,1-4H3
InChIKeyGCIPRCFOKRWDMP-UHFFFAOYSA-N
MW268.55 g/mol
LogP2.65
Rot. Bonds2

About 2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane

2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane (PubChem CID 53433633) has the molecular formula C13H18BClO3 and a molecular weight of 268.55 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
PubChem CID53433633
Molecular FormulaC13H18BClO3
Molecular Weight268.55 g/mol
Exact Mass268.10
IUPAC Name2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESCOc1ccc(B2OC(C)CC(C)(C)O2)c(Cl)c1
InChIInChI=1S/C13H18BClO3/c1-9-8-13(2,3)18-14(17-9)11-6-5-10(16-4)7-12(11)15/h5-7,9H,8H2,1-4H3
InChIKeyGCIPRCFOKRWDMP-UHFFFAOYSA-N
XLogP2.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.55
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane (CID 53433633) is 2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane is COc1ccc(B2OC(C)CC(C)(C)O2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The InChIKey is GCIPRCFOKRWDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BClO3/c1-9-8-13(2,3)18-14(17-9)11-6-5-10(16-4)7-12(11)15/h5-7,9H,8H2,1-4H3.
What are the key properties of 2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane has a molecular weight of 268.55 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 53433633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).