2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H18BBrO3 — CID 66915525

IUPAC2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Br
InChIInChI=1S/C13H18BBrO3/c1-12(2)13(3,4)18-14(17-12)9-6-7-10(15)11(8-9)16-5/h6-8H,1-5H3
InChIKeyOTPKZQYVJORMOP-UHFFFAOYSA-N
MW313.00 g/mol
LogP2.76
Rot. Bonds2

About 2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 66915525) has the molecular formula C13H18BBrO3 and a molecular weight of 313.00 g/mol. Its IUPAC name is 2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID66915525
Molecular FormulaC13H18BBrO3
Molecular Weight313.00 g/mol
Exact Mass312.05
IUPAC Name2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Br
InChIInChI=1S/C13H18BBrO3/c1-12(2)13(3,4)18-14(17-12)9-6-7-10(15)11(8-9)16-5/h6-8H,1-5H3
InChIKeyOTPKZQYVJORMOP-UHFFFAOYSA-N
XLogP2.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.00
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121004358
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
2-[4-(difluoromethyl)-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58452623
2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987118
methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167634515
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 177493897
2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147796105
4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine
CID 174064844
N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 131745073
[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl hypofluorite
CID 145420344
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 66915525) is 2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OTPKZQYVJORMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BBrO3/c1-12(2)13(3,4)18-14(17-12)9-6-7-10(15)11(8-9)16-5/h6-8H,1-5H3.
What are the key properties of 2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 313.00 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 66915525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).