4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one

C15H21BN2O3 — CID 134817294

IUPAC4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one
SMILESCN1CC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)10-6-7-11-12(8-10)18(5)9-13(19)17-11/h6-8H,9H2,1-5H3,(H,17,19)
InChIKeyWWCNTUJSAFVJKK-UHFFFAOYSA-N
MW288.16 g/mol
LogP1.37
Rot. Bonds1

About 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one

4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one (PubChem CID 134817294) has the molecular formula C15H21BN2O3 and a molecular weight of 288.16 g/mol. Its IUPAC name is 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one
PubChem CID134817294
Molecular FormulaC15H21BN2O3
Molecular Weight288.16 g/mol
Exact Mass288.16
IUPAC Name4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one
SMILESCN1CC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)10-6-7-11-12(8-10)18(5)9-13(19)17-11/h6-8H,9H2,1-5H3,(H,17,19)
InChIKeyWWCNTUJSAFVJKK-UHFFFAOYSA-N
XLogP1.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729
(4-methyl-2-oxo-1,3-dihydroquinoxalin-6-yl)boronic acid
CID 130053587
3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroquinazolin-4-one
CID 71241169
(3E)-3-[2-oxo-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 140849907
4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 159487770
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 68989993
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinazolin-2-one
CID 66683727
1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine
CID 154668194
1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one
CID 86679132
1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 71090155
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one
CID 150005175
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
CID 138039598

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one (CID 134817294) is 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one is CN1CC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is WWCNTUJSAFVJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)10-6-7-11-12(8-10)18(5)9-13(19)17-11/h6-8H,9H2,1-5H3,(H,17,19).
What are the key properties of 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one?
4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 288.16 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 134817294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).