(2-methyl-3H-benzimidazol-5-yl)boronic acid

C8H9BN2O2 — CID 119084623

IUPAC(2-methyl-3H-benzimidazol-5-yl)boronic acid
SMILESCc1nc2ccc(B(O)O)cc2[nH]1
InChIInChI=1S/C8H9BN2O2/c1-5-10-7-3-2-6(9(12)13)4-8(7)11-5/h2-4,12-13H,1H3,(H,10,11)
InChIKeyFZIFUKQWKWRSER-UHFFFAOYSA-N
MW175.98 g/mol
LogP-0.45
Rot. Bonds1

About (2-methyl-3H-benzimidazol-5-yl)boronic acid

(2-methyl-3H-benzimidazol-5-yl)boronic acid (PubChem CID 119084623) has the molecular formula C8H9BN2O2 and a molecular weight of 175.98 g/mol. Its IUPAC name is (2-methyl-3H-benzimidazol-5-yl)boronic acid.

Molecular Properties

Compound Name(2-methyl-3H-benzimidazol-5-yl)boronic acid
PubChem CID119084623
Molecular FormulaC8H9BN2O2
Molecular Weight175.98 g/mol
Exact Mass176.08
IUPAC Name(2-methyl-3H-benzimidazol-5-yl)boronic acid
SMILESCc1nc2ccc(B(O)O)cc2[nH]1
InChIInChI=1S/C8H9BN2O2/c1-5-10-7-3-2-6(9(12)13)4-8(7)11-5/h2-4,12-13H,1H3,(H,10,11)
InChIKeyFZIFUKQWKWRSER-UHFFFAOYSA-N
XLogP-0.45
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.98
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-methyl-3H-benzimidazol-5-yl)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

2-methyl-3H-benzimidazole-5-thiol
CID 43154899
ethane;6-fluoro-2-methyl-1H-benzimidazole
CID 142961640
2-methyl-6-propan-2-yl-1H-benzimidazole
CID 21069154
N'-(2-methyl-3H-benzimidazol-5-yl)ethanimidamide
CID 59210445
2-methyl-6-[4-(2-methyl-3H-benzimidazol-5-yl)cyclohex-2-en-1-yl]-1H-benzimidazole
CID 59539167
2-methyl-6-(4-phenylphenyl)-1H-benzimidazole
CID 175938016
2-methyl-1-(2-methyl-3H-benzimidazol-5-yl)propan-2-ol
CID 116928691
methylamino-(2-methyl-3H-benzimidazol-5-yl)methanol
CID 116954709
1-methyl-2-(2-methyl-3H-benzimidazol-5-yl)hydrazine
CID 170206143
ethane;S-(2-methyl-3H-benzimidazol-5-yl)thiohydroxylamine
CID 156727544
2-methyl-1H-benzimidazole
CID 11984
1-(2-methyl-3H-benzimidazol-5-yl)propane-1,2,3-triol
CID 170818053

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3H-benzimidazol-5-yl)boronic acid?
The IUPAC name of (2-methyl-3H-benzimidazol-5-yl)boronic acid (CID 119084623) is (2-methyl-3H-benzimidazol-5-yl)boronic acid.
What is the SMILES notation for (2-methyl-3H-benzimidazol-5-yl)boronic acid?
The canonical SMILES for (2-methyl-3H-benzimidazol-5-yl)boronic acid is Cc1nc2ccc(B(O)O)cc2[nH]1.
What is the InChIKey of (2-methyl-3H-benzimidazol-5-yl)boronic acid?
The InChIKey is FZIFUKQWKWRSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BN2O2/c1-5-10-7-3-2-6(9(12)13)4-8(7)11-5/h2-4,12-13H,1H3,(H,10,11).
What are the key properties of (2-methyl-3H-benzimidazol-5-yl)boronic acid?
(2-methyl-3H-benzimidazol-5-yl)boronic acid has a molecular weight of 175.98 g/mol, XLogP of -0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3H-benzimidazol-5-yl)boronic acid is sourced from PubChem (CID 119084623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).