(3-ethylbenzimidazol-5-yl)boronic acid

C9H11BN2O2 — CID 130053676

IUPAC(3-ethylbenzimidazol-5-yl)boronic acid
SMILESCCn1cnc2ccc(B(O)O)cc21
InChIInChI=1S/C9H11BN2O2/c1-2-12-6-11-8-4-3-7(10(13)14)5-9(8)12/h3-6,13-14H,2H2,1H3
InChIKeyDJGJTYRMNWVEST-UHFFFAOYSA-N
MW190.01 g/mol
LogP-0.26
Rot. Bonds2

About (3-ethylbenzimidazol-5-yl)boronic acid

(3-ethylbenzimidazol-5-yl)boronic acid (PubChem CID 130053676) has the molecular formula C9H11BN2O2 and a molecular weight of 190.01 g/mol. Its IUPAC name is (3-ethylbenzimidazol-5-yl)boronic acid.

Molecular Properties

Compound Name(3-ethylbenzimidazol-5-yl)boronic acid
PubChem CID130053676
Molecular FormulaC9H11BN2O2
Molecular Weight190.01 g/mol
Exact Mass190.09
IUPAC Name(3-ethylbenzimidazol-5-yl)boronic acid
SMILESCCn1cnc2ccc(B(O)O)cc21
InChIInChI=1S/C9H11BN2O2/c1-2-12-6-11-8-4-3-7(10(13)14)5-9(8)12/h3-6,13-14H,2H2,1H3
InChIKeyDJGJTYRMNWVEST-UHFFFAOYSA-N
XLogP-0.26
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.01
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-1-ethylbenzimidazole
CID 54758751
3-ethyl-N-hydroxybenzimidazole-5-carboxamide
CID 87266116
3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167613466
6-methyl-1-propylbenzimidazole
CID 122608641
1-ethylbenzimidazol-5-amine;dihydrochloride
CID 46735992
6-(2,5-dihydropyridin-4-yl)-1-ethylbenzimidazole
CID 141111290
6-amino-1-ethylbenzimidazole-5-carboxylic acid
CID 84722042
3-propylbenzimidazol-5-amine
CID 18379870
1-ethyl-5-isocyanobenzimidazole
CID 140845990
6-chloro-1-ethylbenzimidazole-5-carboxylic acid
CID 112756928
5,6-dichloro-1-ethylbenzimidazole;5,6-dichloro-1-methylbenzimidazole
CID 67605754
3-ethylimidazo[4,5-c]pyridin-6-amine
CID 115012751

Frequently Asked Questions

What is the IUPAC name of (3-ethylbenzimidazol-5-yl)boronic acid?
The IUPAC name of (3-ethylbenzimidazol-5-yl)boronic acid (CID 130053676) is (3-ethylbenzimidazol-5-yl)boronic acid.
What is the SMILES notation for (3-ethylbenzimidazol-5-yl)boronic acid?
The canonical SMILES for (3-ethylbenzimidazol-5-yl)boronic acid is CCn1cnc2ccc(B(O)O)cc21.
What is the InChIKey of (3-ethylbenzimidazol-5-yl)boronic acid?
The InChIKey is DJGJTYRMNWVEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BN2O2/c1-2-12-6-11-8-4-3-7(10(13)14)5-9(8)12/h3-6,13-14H,2H2,1H3.
What are the key properties of (3-ethylbenzimidazol-5-yl)boronic acid?
(3-ethylbenzimidazol-5-yl)boronic acid has a molecular weight of 190.01 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylbenzimidazol-5-yl)boronic acid is sourced from PubChem (CID 130053676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).