5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one

C15H18BNO3 — CID 171035254

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one
SMILESCC1(C)OB(C2C=CC=C3C(=O)N=CC=C32)OC1(C)C
InChIInChI=1S/C15H18BNO3/c1-14(2)15(3,4)20-16(19-14)12-7-5-6-11-10(12)8-9-17-13(11)18/h5-9,12H,1-4H3
InChIKeyFUFZMZMUHLCBKC-UHFFFAOYSA-N
MW271.12 g/mol
LogP2.48
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one (PubChem CID 171035254) has the molecular formula C15H18BNO3 and a molecular weight of 271.12 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one
PubChem CID171035254
Molecular FormulaC15H18BNO3
Molecular Weight271.12 g/mol
Exact Mass271.14
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one
SMILESCC1(C)OB(C2C=CC=C3C(=O)N=CC=C32)OC1(C)C
InChIInChI=1S/C15H18BNO3/c1-14(2)15(3,4)20-16(19-14)12-7-5-6-11-10(12)8-9-17-13(11)18/h5-9,12H,1-4H3
InChIKeyFUFZMZMUHLCBKC-UHFFFAOYSA-N
XLogP2.48
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 52.48
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

1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione
CID 73257645
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-3H-pyridin-6-imine
CID 167996671
2-pyridin-3-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,7a-dihydro-1,3-benzoxazole
CID 163777197
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyridine
CID 141444392
3-chloropyrrol-2-one
CID 151737399
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-diene-1-carboxylate
CID 123383225
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole
CID 70680390
4,4,5,5-tetramethyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborolane
CID 90326964
4,4,5,5-tetramethyl-2-(1-methyl-2-bicyclo[1.1.1]pentanyl)-1,3,2-dioxaborolane
CID 169204381
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid
CID 169150951
3-[(2-oxopyrrol-3-yl)diazenyl]pyrrol-2-one
CID 88830096
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydrocyclopenta[b]pyridin-6-one
CID 157499306

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one (CID 171035254) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one is CC1(C)OB(C2C=CC=C3C(=O)N=CC=C32)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one?
The InChIKey is FUFZMZMUHLCBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BNO3/c1-14(2)15(3,4)20-16(19-14)12-7-5-6-11-10(12)8-9-17-13(11)18/h5-9,12H,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one has a molecular weight of 271.12 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one is sourced from PubChem (CID 171035254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).