1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile

C16H17BN2O3 — CID 170741876

IUPAC1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile
SMILESCC1(C)OB(c2ccc3c(=O)[nH]cc(C#N)c3c2)OC1(C)C
InChIInChI=1S/C16H17BN2O3/c1-15(2)16(3,4)22-17(21-15)11-5-6-12-13(7-11)10(8-18)9-19-14(12)20/h5-7,9H,1-4H3,(H,19,20)
InChIKeyZNYNMBRKIREDLZ-UHFFFAOYSA-N
MW296.14 g/mol
LogP1.70
Rot. Bonds1

About 1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile

1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile (PubChem CID 170741876) has the molecular formula C16H17BN2O3 and a molecular weight of 296.14 g/mol. Its IUPAC name is 1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile
PubChem CID170741876
Molecular FormulaC16H17BN2O3
Molecular Weight296.14 g/mol
Exact Mass296.13
IUPAC Name1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile
SMILESCC1(C)OB(c2ccc3c(=O)[nH]cc(C#N)c3c2)OC1(C)C
InChIInChI=1S/C16H17BN2O3/c1-15(2)16(3,4)22-17(21-15)11-5-6-12-13(7-11)10(8-18)9-19-14(12)20/h5-7,9H,1-4H3,(H,19,20)
InChIKeyZNYNMBRKIREDLZ-UHFFFAOYSA-N
XLogP1.70
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 51.70
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)naphthalene-1-carbonitrile
CID 133062626
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile
CID 137346776
6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one
CID 176669343
2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75486554
7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile
CID 84659509
2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile
CID 171431279
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 71303008
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one
CID 150005175
N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 166140187
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131270405

Frequently Asked Questions

What is the IUPAC name of 1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile (CID 170741876) is 1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile is CC1(C)OB(c2ccc3c(=O)[nH]cc(C#N)c3c2)OC1(C)C.
What is the InChIKey of 1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile?
The InChIKey is ZNYNMBRKIREDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN2O3/c1-15(2)16(3,4)22-17(21-15)11-5-6-12-13(7-11)10(8-18)9-19-14(12)20/h5-7,9H,1-4H3,(H,19,20).
What are the key properties of 1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile?
1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile has a molecular weight of 296.14 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 170741876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).