3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C14H18BBrO4 — CID 141292284

IUPAC3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2ccc(C(=O)O)cc2CBr)OC1(C)C
InChIInChI=1S/C14H18BBrO4/c1-13(2)14(3,4)20-15(19-13)11-6-5-9(12(17)18)7-10(11)8-16/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyCRVSBPCZFLWBBY-UHFFFAOYSA-N
MW341.01 g/mol
LogP2.58
Rot. Bonds3

About 3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 141292284) has the molecular formula C14H18BBrO4 and a molecular weight of 341.01 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID141292284
Molecular FormulaC14H18BBrO4
Molecular Weight341.01 g/mol
Exact Mass340.05
IUPAC Name3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2ccc(C(=O)O)cc2CBr)OC1(C)C
InChIInChI=1S/C14H18BBrO4/c1-13(2)14(3,4)20-15(19-13)11-6-5-9(12(17)18)7-10(11)8-16/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyCRVSBPCZFLWBBY-UHFFFAOYSA-N
XLogP2.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.01
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676846
2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776826
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-carboxylic acid
CID 46739031
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone
CID 66915680
[5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
CID 140925901
methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 174079605
N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide
CID 138753077
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66818683
3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731238

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of 3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 141292284) is 3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for 3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for 3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CC1(C)OB(c2ccc(C(=O)O)cc2CBr)OC1(C)C.
What is the InChIKey of 3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is CRVSBPCZFLWBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BBrO4/c1-13(2)14(3,4)20-15(19-13)11-6-5-9(12(17)18)7-10(11)8-16/h5-7H,8H2,1-4H3,(H,17,18).
What are the key properties of 3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 341.01 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 141292284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).