1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one

C18H26BNO3 — CID 86679132

IUPAC1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one
SMILESCN1C(=O)CC(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C18H26BNO3/c1-16(2)11-15(21)20(7)14-9-8-12(10-13(14)16)19-22-17(3,4)18(5,6)23-19/h8-10H,11H2,1-7H3
InChIKeyOGOTUXDVIUFAJZ-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.63
Rot. Bonds1

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

1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one (PubChem CID 86679132) has the molecular formula C18H26BNO3 and a molecular weight of 315.22 g/mol. Its IUPAC name is 1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one.

Molecular Properties

Compound Name1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one
PubChem CID86679132
Molecular FormulaC18H26BNO3
Molecular Weight315.22 g/mol
Exact Mass315.20
IUPAC Name1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one
SMILESCN1C(=O)CC(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C18H26BNO3/c1-16(2)11-15(21)20(7)14-9-8-12(10-13(14)16)19-22-17(3,4)18(5,6)23-19/h8-10H,11H2,1-7H3
InChIKeyOGOTUXDVIUFAJZ-UHFFFAOYSA-N
XLogP2.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.63
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 1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one?
The IUPAC name of 1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one (CID 86679132) is 1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one.
What is the SMILES notation for 1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one?
The canonical SMILES for 1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one is CN1C(=O)CC(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of 1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one?
The InChIKey is OGOTUXDVIUFAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO3/c1-16(2)11-15(21)20(7)14-9-8-12(10-13(14)16)19-22-17(3,4)18(5,6)23-19/h8-10H,11H2,1-7H3.
What are the key properties of 1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one?
1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one has a molecular weight of 315.22 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one is sourced from PubChem (CID 86679132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).