bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H18BBrO2Zn — CID 146002621

IUPACbromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[CH2-]c1ccccc1B1OC(C)(C)C(C)(C)O1.[Zn+]Br
InChIInChI=1S/C13H18BO2.BrH.Zn/c1-10-8-6-7-9-11(10)14-15-12(2,3)13(4,5)16-14;;/h6-9H,1H2,2-5H3;1H;/q-1;;+2/p-1
InChIKeyQLABGELTZDJOOB-UHFFFAOYSA-M
MW362.39 g/mol
LogP3.01
Rot. Bonds1

About bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 146002621) has the molecular formula C13H18BBrO2Zn and a molecular weight of 362.39 g/mol. Its IUPAC name is bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Namebromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID146002621
Molecular FormulaC13H18BBrO2Zn
Molecular Weight362.39 g/mol
Exact Mass359.99
IUPAC Namebromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[CH2-]c1ccccc1B1OC(C)(C)C(C)(C)O1.[Zn+]Br
InChIInChI=1S/C13H18BO2.BrH.Zn/c1-10-8-6-7-9-11(10)14-15-12(2,3)13(4,5)16-14;;/h6-9H,1H2,2-5H3;1H;/q-1;;+2/p-1
InChIKeyQLABGELTZDJOOB-UHFFFAOYSA-M
XLogP3.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 131579330
CID 131579330
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 155906180
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane
CID 155819607
2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 130141589
(1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 99774998
2-(3-bromo-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147153649
4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
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
CID 175127785
CID 175127785
diphenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphane
CID 89375914
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
CID 75486748

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 146002621) is bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [CH2-]c1ccccc1B1OC(C)(C)C(C)(C)O1.[Zn+]Br.
What is the InChIKey of bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QLABGELTZDJOOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18BO2.BrH.Zn/c1-10-8-6-7-9-11(10)14-15-12(2,3)13(4,5)16-14;;/h6-9H,1H2,2-5H3;1H;/q-1;;+2/p-1.
What are the key properties of bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 362.39 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);2-(2-methanidylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 146002621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).