3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C16H20BNO3 — CID 172645592

IUPAC3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cc(C#N)cc(C3COC3)c2)OC1(C)C
InChIInChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)14-6-11(8-18)5-12(7-14)13-9-19-10-13/h5-7,13H,9-10H2,1-4H3
InChIKeyKOSAKOYEZOGRLA-UHFFFAOYSA-N
MW285.15 g/mol
LogP1.97
Rot. Bonds2

About 3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 172645592) has the molecular formula C16H20BNO3 and a molecular weight of 285.15 g/mol. Its IUPAC name is 3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID172645592
Molecular FormulaC16H20BNO3
Molecular Weight285.15 g/mol
Exact Mass285.15
IUPAC Name3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cc(C#N)cc(C3COC3)c2)OC1(C)C
InChIInChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)14-6-11(8-18)5-12(7-14)13-9-19-10-13/h5-7,13H,9-10H2,1-4H3
InChIKeyKOSAKOYEZOGRLA-UHFFFAOYSA-N
XLogP1.97
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 51.97
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

2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172644907
3-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 123803803
2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645565
2-(3-cyclohexyl-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140885765
2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile
CID 168543100
6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 172644147
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
3,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 166010390
2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172644320
2-[3-chloro-4-(oxetan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645003
2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168603475
2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 58504590

Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 172645592) is 3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2cc(C#N)cc(C3COC3)c2)OC1(C)C.
What is the InChIKey of 3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is KOSAKOYEZOGRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)14-6-11(8-18)5-12(7-14)13-9-19-10-13/h5-7,13H,9-10H2,1-4H3.
What are the key properties of 3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 285.15 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 172645592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).