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

C15H20BNO3 — CID 46856416

IUPAC2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
SMILESCN1Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1=O
InChIInChI=1S/C15H20BNO3/c1-14(2)15(3,4)20-16(19-14)11-7-6-10-9-17(5)13(18)12(10)8-11/h6-8H,9H2,1-5H3
InChIKeyVBWYOZWWAKZWKG-UHFFFAOYSA-N
MW273.14 g/mol
LogP1.57
Rot. Bonds1

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

2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one (PubChem CID 46856416) has the molecular formula C15H20BNO3 and a molecular weight of 273.14 g/mol. Its IUPAC name is 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
PubChem CID46856416
Molecular FormulaC15H20BNO3
Molecular Weight273.14 g/mol
Exact Mass273.15
IUPAC Name2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
SMILESCN1Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1=O
InChIInChI=1S/C15H20BNO3/c1-14(2)15(3,4)20-16(19-14)11-7-6-10-9-17(5)13(18)12(10)8-11/h6-8H,9H2,1-5H3
InChIKeyVBWYOZWWAKZWKG-UHFFFAOYSA-N
XLogP1.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The IUPAC name of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one (CID 46856416) is 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one is CN1Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1=O.
What is the InChIKey of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The InChIKey is VBWYOZWWAKZWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO3/c1-14(2)15(3,4)20-16(19-14)11-7-6-10-9-17(5)13(18)12(10)8-11/h6-8H,9H2,1-5H3.
What are the key properties of 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one has a molecular weight of 273.14 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 46856416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).