2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one

C18H24BNO3 — CID 174099844

IUPAC2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
SMILESC=C(C)CN1Cc2c(B3OC(C)(C)C(C)(C)O3)cccc2C1=O
InChIInChI=1S/C18H24BNO3/c1-12(2)10-20-11-14-13(16(20)21)8-7-9-15(14)19-22-17(3,4)18(5,6)23-19/h7-9H,1,10-11H2,2-6H3
InChIKeyNKIFMPOXZOEVDB-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.52
Rot. Bonds3

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

2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one (PubChem CID 174099844) has the molecular formula C18H24BNO3 and a molecular weight of 313.21 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
PubChem CID174099844
Molecular FormulaC18H24BNO3
Molecular Weight313.21 g/mol
Exact Mass313.18
IUPAC Name2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
SMILESC=C(C)CN1Cc2c(B3OC(C)(C)C(C)(C)O3)cccc2C1=O
InChIInChI=1S/C18H24BNO3/c1-12(2)10-20-11-14-13(16(20)21)8-7-9-15(14)19-22-17(3,4)18(5,6)23-19/h7-9H,1,10-11H2,2-6H3
InChIKeyNKIFMPOXZOEVDB-UHFFFAOYSA-N
XLogP2.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The IUPAC name of 2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one (CID 174099844) is 2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one is C=C(C)CN1Cc2c(B3OC(C)(C)C(C)(C)O3)cccc2C1=O.
What is the InChIKey of 2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The InChIKey is NKIFMPOXZOEVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO3/c1-12(2)10-20-11-14-13(16(20)21)8-7-9-15(14)19-22-17(3,4)18(5,6)23-19/h7-9H,1,10-11H2,2-6H3.
What are the key properties of 2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one has a molecular weight of 313.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 174099844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).