1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid

C17H23BN2O4 — CID 75487488

IUPAC1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid
SMILESCCn1c(C)nc2cc(C(=O)O)cc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C17H23BN2O4/c1-7-20-10(2)19-13-9-11(15(21)22)8-12(14(13)20)18-23-16(3,4)17(5,6)24-18/h8-9H,7H2,1-6H3,(H,21,22)
InChIKeyKHWCEJOCNSPDOT-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.36
Rot. Bonds3

About 1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid

1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid (PubChem CID 75487488) has the molecular formula C17H23BN2O4 and a molecular weight of 330.19 g/mol. Its IUPAC name is 1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid
PubChem CID75487488
Molecular FormulaC17H23BN2O4
Molecular Weight330.19 g/mol
Exact Mass330.18
IUPAC Name1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid
SMILESCCn1c(C)nc2cc(C(=O)O)cc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C17H23BN2O4/c1-7-20-10(2)19-13-9-11(15(21)22)8-12(14(13)20)18-23-16(3,4)17(5,6)24-18/h8-9H,7H2,1-6H3,(H,21,22)
InChIKeyKHWCEJOCNSPDOT-UHFFFAOYSA-N
XLogP2.36
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid (CID 75487488) is 1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid is CCn1c(C)nc2cc(C(=O)O)cc(B3OC(C)(C)C(C)(C)O3)c21.
What is the InChIKey of 1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid?
The InChIKey is KHWCEJOCNSPDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O4/c1-7-20-10(2)19-13-9-11(15(21)22)8-12(14(13)20)18-23-16(3,4)17(5,6)24-18/h8-9H,7H2,1-6H3,(H,21,22).
What are the key properties of 1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid?
1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid has a molecular weight of 330.19 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 75487488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).