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

C15H17BClNO3 — CID 176669343

IUPAC6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one
SMILESCC1(C)OB(c2c[nH]c(=O)c3ccc(Cl)cc23)OC1(C)C
InChIInChI=1S/C15H17BClNO3/c1-14(2)15(3,4)21-16(20-14)12-8-18-13(19)10-6-5-9(17)7-11(10)12/h5-8H,1-4H3,(H,18,19)
InChIKeyCJUUOFGLSPRQFX-UHFFFAOYSA-N
MW305.57 g/mol
LogP2.48
Rot. Bonds1

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

6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one (PubChem CID 176669343) has the molecular formula C15H17BClNO3 and a molecular weight of 305.57 g/mol. Its IUPAC name is 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one
PubChem CID176669343
Molecular FormulaC15H17BClNO3
Molecular Weight305.57 g/mol
Exact Mass305.10
IUPAC Name6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one
SMILESCC1(C)OB(c2c[nH]c(=O)c3ccc(Cl)cc23)OC1(C)C
InChIInChI=1S/C15H17BClNO3/c1-14(2)15(3,4)21-16(20-14)12-8-18-13(19)10-6-5-9(17)7-11(10)12/h5-8H,1-4H3,(H,18,19)
InChIKeyCJUUOFGLSPRQFX-UHFFFAOYSA-N
XLogP2.48
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.57
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-6-chloro-2H-isoquinolin-1-one
CID 115063242
1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile
CID 170741876
7-chloro-4-methoxy-2H-isoquinolin-1-one
CID 22250200
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 71303008
5-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 123757755
7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785594
3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 172645494
[5-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tri(propan-2-yl)silane
CID 54671452
tert-butyl N-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175803529
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide
CID 70976041
N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 156594464

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one?
The IUPAC name of 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one (CID 176669343) is 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one.
What is the SMILES notation for 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one?
The canonical SMILES for 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one is CC1(C)OB(c2c[nH]c(=O)c3ccc(Cl)cc23)OC1(C)C.
What is the InChIKey of 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one?
The InChIKey is CJUUOFGLSPRQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BClNO3/c1-14(2)15(3,4)21-16(20-14)12-8-18-13(19)10-6-5-9(17)7-11(10)12/h5-8H,1-4H3,(H,18,19).
What are the key properties of 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one?
6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one has a molecular weight of 305.57 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 176669343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).