2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H15BCl2O2 — CID 140776313

IUPAC2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c(Cl)c(Cl)c(B2OC(C)(C)C(C)(C)O2)c1[2H]
InChIInChI=1S/C12H15BCl2O2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(14)10(8)15/h5-7H,1-4H3/i5D,6D,7D
InChIKeyXJOWNMGMNMPVRL-CRSPMMAGSA-N
MW275.99 g/mol
LogP3.29
Rot. Bonds1

About 2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 140776313) has the molecular formula C12H15BCl2O2 and a molecular weight of 275.99 g/mol. Its IUPAC name is 2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID140776313
Molecular FormulaC12H15BCl2O2
Molecular Weight275.99 g/mol
Exact Mass275.07
IUPAC Name2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c(Cl)c(Cl)c(B2OC(C)(C)C(C)(C)O2)c1[2H]
InChIInChI=1S/C12H15BCl2O2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(14)10(8)15/h5-7H,1-4H3/i5D,6D,7D
InChIKeyXJOWNMGMNMPVRL-CRSPMMAGSA-N
XLogP3.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.99
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane
CID 79661640
2-[2,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177076655
2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 90189279
2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138376291
2,5-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755157
2-(3-bromo-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147153649
2,4-dichloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 138987153
2-[5-chloro-3-deuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169256172
2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134159250
2-(4-chloro-2,3,6,7,8,9,10,11-octadeuterionaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171757220

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 140776313) is 2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]c1c([2H])c(Cl)c(Cl)c(B2OC(C)(C)C(C)(C)O2)c1[2H].
What is the InChIKey of 2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XJOWNMGMNMPVRL-CRSPMMAGSA-N. The full InChI is InChI=1S/C12H15BCl2O2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(14)10(8)15/h5-7H,1-4H3/i5D,6D,7D.
What are the key properties of 2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 275.99 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichloro-4,5,6-trideuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140776313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).