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

C21H24BNO3 — CID 66606460

IUPAC2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1Cc2ccccc2C1=O
InChIInChI=1S/C21H24BNO3/c1-14-17(22-25-20(2,3)21(4,5)26-22)11-8-12-18(14)23-13-15-9-6-7-10-16(15)19(23)24/h6-12H,13H2,1-5H3
InChIKeyDMCWSVXTTXEVOG-UHFFFAOYSA-N
MW349.24 g/mol
LogP3.45
Rot. Bonds2

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

2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one (PubChem CID 66606460) has the molecular formula C21H24BNO3 and a molecular weight of 349.24 g/mol. Its IUPAC name is 2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one
PubChem CID66606460
Molecular FormulaC21H24BNO3
Molecular Weight349.24 g/mol
Exact Mass349.18
IUPAC Name2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1Cc2ccccc2C1=O
InChIInChI=1S/C21H24BNO3/c1-14-17(22-25-20(2,3)21(4,5)26-22)11-8-12-18(14)23-13-15-9-6-7-10-16(15)19(23)24/h6-12H,13H2,1-5H3
InChIKeyDMCWSVXTTXEVOG-UHFFFAOYSA-N
XLogP3.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 53.45
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-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one (CID 66606460) is 2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one is Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1Cc2ccccc2C1=O.
What is the InChIKey of 2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is DMCWSVXTTXEVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BNO3/c1-14-17(22-25-20(2,3)21(4,5)26-22)11-8-12-18(14)23-13-15-9-6-7-10-16(15)19(23)24/h6-12H,13H2,1-5H3.
What are the key properties of 2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one?
2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 349.24 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 66606460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).