7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile

C16H17BN2O2 — CID 131699798

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile
SMILESCC1(C)OB(c2ccc3cc(C#N)ncc3c2)OC1(C)C
InChIInChI=1S/C16H17BN2O2/c1-15(2)16(3,4)21-17(20-15)13-6-5-11-8-14(9-18)19-10-12(11)7-13/h5-8,10H,1-4H3
InChIKeyQKFKOPICUXCOJI-UHFFFAOYSA-N
MW280.14 g/mol
LogP2.41
Rot. Bonds1

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile (PubChem CID 131699798) has the molecular formula C16H17BN2O2 and a molecular weight of 280.14 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile
PubChem CID131699798
Molecular FormulaC16H17BN2O2
Molecular Weight280.14 g/mol
Exact Mass280.14
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile
SMILESCC1(C)OB(c2ccc3cc(C#N)ncc3c2)OC1(C)C
InChIInChI=1S/C16H17BN2O2/c1-15(2)16(3,4)21-17(20-15)13-6-5-11-8-14(9-18)19-10-12(11)7-13/h5-8,10H,1-4H3
InChIKeyQKFKOPICUXCOJI-UHFFFAOYSA-N
XLogP2.41
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.14
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)isoquinoline-3-carbonitrile?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile (CID 131699798) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile is CC1(C)OB(c2ccc3cc(C#N)ncc3c2)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile?
The InChIKey is QKFKOPICUXCOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN2O2/c1-15(2)16(3,4)21-17(20-15)13-6-5-11-8-14(9-18)19-10-12(11)7-13/h5-8,10H,1-4H3.
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile has a molecular weight of 280.14 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile is sourced from PubChem (CID 131699798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).