2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C17H25BN2O2 — CID 137333076

IUPAC2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C
InChIInChI=1S/C17H25BN2O2/c1-11(2)20-12(3)19-14-9-8-13(10-15(14)20)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3
InChIKeyMGNKQVFTRNWSFD-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.22
Rot. Bonds2

About 2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 137333076) has the molecular formula C17H25BN2O2 and a molecular weight of 300.21 g/mol. Its IUPAC name is 2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID137333076
Molecular FormulaC17H25BN2O2
Molecular Weight300.21 g/mol
Exact Mass300.20
IUPAC Name2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C
InChIInChI=1S/C17H25BN2O2/c1-11(2)20-12(3)19-14-9-8-13(10-15(14)20)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3
InChIKeyMGNKQVFTRNWSFD-UHFFFAOYSA-N
XLogP3.22
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.22
H-Bond Donors ≤ 50
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 2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of 2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 137333076) is 2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for 2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for 2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C.
What is the InChIKey of 2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is MGNKQVFTRNWSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2O2/c1-11(2)20-12(3)19-14-9-8-13(10-15(14)20)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3.
What are the key properties of 2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 300.21 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 137333076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).