(2-bromo-5-methoxy-4-methylphenyl)boronic acid

C8H10BBrO3 — CID 171367143

IUPAC(2-bromo-5-methoxy-4-methylphenyl)boronic acid
SMILESCOc1cc(B(O)O)c(Br)cc1C
InChIInChI=1S/C8H10BBrO3/c1-5-3-7(10)6(9(11)12)4-8(5)13-2/h3-4,11-12H,1-2H3
InChIKeyNDNUCNBXHGVCPO-UHFFFAOYSA-N
MW244.88 g/mol
LogP0.45
Rot. Bonds2

About (2-bromo-5-methoxy-4-methylphenyl)boronic acid

(2-bromo-5-methoxy-4-methylphenyl)boronic acid (PubChem CID 171367143) has the molecular formula C8H10BBrO3 and a molecular weight of 244.88 g/mol. Its IUPAC name is (2-bromo-5-methoxy-4-methylphenyl)boronic acid.

Molecular Properties

Compound Name(2-bromo-5-methoxy-4-methylphenyl)boronic acid
PubChem CID171367143
Molecular FormulaC8H10BBrO3
Molecular Weight244.88 g/mol
Exact Mass243.99
IUPAC Name(2-bromo-5-methoxy-4-methylphenyl)boronic acid
SMILESCOc1cc(B(O)O)c(Br)cc1C
InChIInChI=1S/C8H10BBrO3/c1-5-3-7(10)6(9(11)12)4-8(5)13-2/h3-4,11-12H,1-2H3
InChIKeyNDNUCNBXHGVCPO-UHFFFAOYSA-N
XLogP0.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.88
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-bromo-5-methoxy-4-methylphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-4-methoxy-2,5-dimethylbenzene;hydrobromide
CID 157211395
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
1-(2-bromo-4-methoxy-5-methylphenyl)ethanone
CID 134818651
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
2,4-dimethoxy-5-methylbenzaldehyde;2,4-dimethoxy-5-methylbenzoic acid
CID 162265472
[4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid
CID 133057230
(6-bromo-4-methoxy-3-pyridinyl)boronic acid
CID 91882826
(2-methoxy-5-methylphenyl)boronic acid
CID 2773485
[2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid
CID 135042244
2-(2-bromo-5-methoxy-4-methylphenyl)-1,3-dioxolane
CID 11086922
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxy-4-methylphenyl)boronic acid?
The IUPAC name of (2-bromo-5-methoxy-4-methylphenyl)boronic acid (CID 171367143) is (2-bromo-5-methoxy-4-methylphenyl)boronic acid.
What is the SMILES notation for (2-bromo-5-methoxy-4-methylphenyl)boronic acid?
The canonical SMILES for (2-bromo-5-methoxy-4-methylphenyl)boronic acid is COc1cc(B(O)O)c(Br)cc1C.
What is the InChIKey of (2-bromo-5-methoxy-4-methylphenyl)boronic acid?
The InChIKey is NDNUCNBXHGVCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BBrO3/c1-5-3-7(10)6(9(11)12)4-8(5)13-2/h3-4,11-12H,1-2H3.
What are the key properties of (2-bromo-5-methoxy-4-methylphenyl)boronic acid?
(2-bromo-5-methoxy-4-methylphenyl)boronic acid has a molecular weight of 244.88 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxy-4-methylphenyl)boronic acid is sourced from PubChem (CID 171367143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).