4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile

C16H17BN2O2 — CID 59373983

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile
SMILESCC1(C)OB(c2ccnc3ccc(C#N)cc23)OC1(C)C
InChIInChI=1S/C16H17BN2O2/c1-15(2)16(3,4)21-17(20-15)13-7-8-19-14-6-5-11(10-18)9-12(13)14/h5-9H,1-4H3
InChIKeyLKASAUFRMGYTNZ-UHFFFAOYSA-N
MW280.14 g/mol
LogP2.41
Rot. Bonds1

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile (PubChem CID 59373983) has the molecular formula C16H17BN2O2 and a molecular weight of 280.14 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile
PubChem CID59373983
Molecular FormulaC16H17BN2O2
Molecular Weight280.14 g/mol
Exact Mass280.14
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile
SMILESCC1(C)OB(c2ccnc3ccc(C#N)cc23)OC1(C)C
InChIInChI=1S/C16H17BN2O2/c1-15(2)16(3,4)21-17(20-15)13-7-8-19-14-6-5-11(10-18)9-12(13)14/h5-9H,1-4H3
InChIKeyLKASAUFRMGYTNZ-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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Related Compounds

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbaldehyde
CID 86623715
7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 123938422
4-(propan-2-ylamino)quinoline-6-carbonitrile
CID 146403404
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-b]pyridine
CID 119008928
2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]propan-2-ol
CID 175991327
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 53426670
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 170985199
9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3-carbonitrile
CID 150721873
indolo[3,2-d][1]benzazepine-9-carbonitrile
CID 139963449
8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-1-carbonitrile
CID 171157559
4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 142737596
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonitrile
CID 130141690

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile (CID 59373983) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile is CC1(C)OB(c2ccnc3ccc(C#N)cc23)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile?
The InChIKey is LKASAUFRMGYTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN2O2/c1-15(2)16(3,4)21-17(20-15)13-7-8-19-14-6-5-11(10-18)9-12(13)14/h5-9H,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-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 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbonitrile is sourced from PubChem (CID 59373983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).