3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one

C14H19BN2O3 — CID 71118880

IUPAC3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C14H19BN2O3/c1-13(2)14(3,4)20-15(19-13)9-6-7-11-10(8-9)16-12(18)17(11)5/h6-8H,1-5H3,(H,16,18)
InChIKeyJIFZUOOFBFZALD-UHFFFAOYSA-N
MW274.13 g/mol
LogP1.17
Rot. Bonds1

About 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one

3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one (PubChem CID 71118880) has the molecular formula C14H19BN2O3 and a molecular weight of 274.13 g/mol. Its IUPAC name is 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one
PubChem CID71118880
Molecular FormulaC14H19BN2O3
Molecular Weight274.13 g/mol
Exact Mass274.15
IUPAC Name3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C14H19BN2O3/c1-13(2)14(3,4)20-15(19-13)9-6-7-11-10(8-9)16-12(18)17(11)5/h6-8H,1-5H3,(H,16,18)
InChIKeyJIFZUOOFBFZALD-UHFFFAOYSA-N
XLogP1.17
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one?
The IUPAC name of 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one (CID 71118880) is 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one?
The InChIKey is JIFZUOOFBFZALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O3/c1-13(2)14(3,4)20-15(19-13)9-6-7-11-10(8-9)16-12(18)17(11)5/h6-8H,1-5H3,(H,16,18).
What are the key properties of 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one?
3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one has a molecular weight of 274.13 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 71118880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).