1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone

C16H22BNO3 — CID 129319370

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2C1
InChIInChI=1S/C16H22BNO3/c1-11(19)18-9-12-7-6-8-14(13(12)10-18)17-20-15(2,3)16(4,5)21-17/h6-8H,9-10H2,1-5H3
InChIKeySIFLXBOYKNIWKL-UHFFFAOYSA-N
MW287.17 g/mol
LogP1.85
Rot. Bonds1

About 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 129319370) has the molecular formula C16H22BNO3 and a molecular weight of 287.17 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone
PubChem CID129319370
Molecular FormulaC16H22BNO3
Molecular Weight287.17 g/mol
Exact Mass287.17
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC(=O)N1Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2C1
InChIInChI=1S/C16H22BNO3/c1-11(19)18-9-12-7-6-8-14(13(12)10-18)17-20-15(2,3)16(4,5)21-17/h6-8H,9-10H2,1-5H3
InChIKeySIFLXBOYKNIWKL-UHFFFAOYSA-N
XLogP1.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 20754713
2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
CID 174099844
1-[2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
CID 170516843
4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane
CID 91546607
1-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 100913450
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 139030360
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 58777842
1,4-oxazepan-4-yl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 144636870
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
2-(9H-fluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 148755386
2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one
CID 66606460

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone (CID 129319370) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone is CC(=O)N1Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2C1.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone?
The InChIKey is SIFLXBOYKNIWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO3/c1-11(19)18-9-12-7-6-8-14(13(12)10-18)17-20-15(2,3)16(4,5)21-17/h6-8H,9-10H2,1-5H3.
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 287.17 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 129319370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).