[4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid

C15H16BN2O3+ — CID 166027338

IUPAC[4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid
SMILESCOc1ccc2c(c1)[nH]c[n+]2Cc1ccc(B(O)O)cc1
InChIInChI=1S/C15H15BN2O3/c1-21-13-6-7-15-14(8-13)17-10-18(15)9-11-2-4-12(5-3-11)16(19)20/h2-8,10,19-20H,9H2,1H3/p+1
InChIKeyVETUMFYDMDEDDD-UHFFFAOYSA-O
MW283.12 g/mol
LogP0.19
Rot. Bonds4

About [4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid

[4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid (PubChem CID 166027338) has the molecular formula C15H16BN2O3+ and a molecular weight of 283.12 g/mol. Its IUPAC name is [4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid
PubChem CID166027338
Molecular FormulaC15H16BN2O3+
Molecular Weight283.12 g/mol
Exact Mass283.12
IUPAC Name[4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid
SMILESCOc1ccc2c(c1)[nH]c[n+]2Cc1ccc(B(O)O)cc1
InChIInChI=1S/C15H15BN2O3/c1-21-13-6-7-15-14(8-13)17-10-18(15)9-11-2-4-12(5-3-11)16(19)20/h2-8,10,19-20H,9H2,1H3/p+1
InChIKeyVETUMFYDMDEDDD-UHFFFAOYSA-O
XLogP0.19
TPSA69.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]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

2,3-dimethylbutane-2,3-diol;(4-methoxyphenyl)boronic acid
CID 71116543
[4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 59303587
[2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid
CID 59303580
(3-methoxyphenyl)boronic acid
CID 2734370
[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
CID 58343824
[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
CID 68783133
(4-ethylphenyl)boronic acid;octane
CID 165134887
2-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
CID 15766527
2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
CID 175795084
[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]boronic acid
CID 101488478
[4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid
CID 158112302
2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile
CID 75493303

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid (CID 166027338) is [4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid is COc1ccc2c(c1)[nH]c[n+]2Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid?
The InChIKey is VETUMFYDMDEDDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15BN2O3/c1-21-13-6-7-15-14(8-13)17-10-18(15)9-11-2-4-12(5-3-11)16(19)20/h2-8,10,19-20H,9H2,1H3/p+1.
What are the key properties of [4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid?
[4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid has a molecular weight of 283.12 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 166027338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).