1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid

C15H13BN2O4 — CID 155710935

IUPAC1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)ncn2Cc1ccc(B(O)O)cc1
InChIInChI=1S/C15H13BN2O4/c19-15(20)11-3-6-14-13(7-11)17-9-18(14)8-10-1-4-12(5-2-10)16(21)22/h1-7,9,21-22H,8H2,(H,19,20)
InChIKeyMDWXIASZDYEIOF-UHFFFAOYSA-N
MW296.09 g/mol
LogP0.46
Rot. Bonds4

About 1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid

1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 155710935) has the molecular formula C15H13BN2O4 and a molecular weight of 296.09 g/mol. Its IUPAC name is 1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid
PubChem CID155710935
Molecular FormulaC15H13BN2O4
Molecular Weight296.09 g/mol
Exact Mass296.10
IUPAC Name1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)ncn2Cc1ccc(B(O)O)cc1
InChIInChI=1S/C15H13BN2O4/c19-15(20)11-3-6-14-13(7-11)17-9-18(14)8-10-1-4-12(5-2-10)16(21)22/h1-7,9,21-22H,8H2,(H,19,20)
InChIKeyMDWXIASZDYEIOF-UHFFFAOYSA-N
XLogP0.46
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167613466
3-[(4-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 59172196
4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid
CID 94723431
1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 62057395
1-(3-aminopropyl)benzimidazole-5-carboxylic acid
CID 83413091
1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 28524828
1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
CID 103463486
4-[(6-methoxybenzimidazol-1-yl)methyl]benzoic acid
CID 100986935
N-hydroxy-4-[(5-methylbenzimidazol-1-yl)methyl]benzamide
CID 71502389
CID 167615118
CID 167615118
1-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 74930386
N-butyl-1-[(4-chlorophenyl)methyl]benzimidazole-5-carboxamide
CID 71711224

Frequently Asked Questions

What is the IUPAC name of 1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid (CID 155710935) is 1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)ncn2Cc1ccc(B(O)O)cc1.
What is the InChIKey of 1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is MDWXIASZDYEIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BN2O4/c19-15(20)11-3-6-14-13(7-11)17-9-18(14)8-10-1-4-12(5-2-10)16(21)22/h1-7,9,21-22H,8H2,(H,19,20).
What are the key properties of 1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid?
1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 296.09 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155710935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).