7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one

C15H20BNO3 — CID 119081612

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
SMILESCC1(C)OB(c2ccc3c(c2)NC(=O)CC3)OC1(C)C
InChIInChI=1S/C15H20BNO3/c1-14(2)15(3,4)20-16(19-14)11-7-5-10-6-8-13(18)17-12(10)9-11/h5,7,9H,6,8H2,1-4H3,(H,17,18)
InChIKeyKOLPDBZPGKCFOP-UHFFFAOYSA-N
MW273.14 g/mol
LogP1.87
Rot. Bonds1

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 119081612) has the molecular formula C15H20BNO3 and a molecular weight of 273.14 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
PubChem CID119081612
Molecular FormulaC15H20BNO3
Molecular Weight273.14 g/mol
Exact Mass273.15
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
SMILESCC1(C)OB(c2ccc3c(c2)NC(=O)CC3)OC1(C)C
InChIInChI=1S/C15H20BNO3/c1-14(2)15(3,4)20-16(19-14)11-7-5-10-6-8-13(18)17-12(10)9-11/h5,7,9H,6,8H2,1-4H3,(H,17,18)
InChIKeyKOLPDBZPGKCFOP-UHFFFAOYSA-N
XLogP1.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 51.87
H-Bond Donors ≤ 51
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 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one (CID 119081612) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one is CC1(C)OB(c2ccc3c(c2)NC(=O)CC3)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is KOLPDBZPGKCFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO3/c1-14(2)15(3,4)20-16(19-14)11-7-5-10-6-8-13(18)17-12(10)9-11/h5,7,9H,6,8H2,1-4H3,(H,17,18).
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 273.14 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 119081612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).