ethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile

C15H23BN2O — CID 176574372

IUPACethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile
SMILESCC.CC1(C)CB(c2cncc(C#N)c2)OC1(C)C
InChIInChI=1S/C13H17BN2O.C2H6/c1-12(2)9-14(17-13(12,3)4)11-5-10(6-15)7-16-8-11;1-2/h5,7-8H,9H2,1-4H3;1-2H3
InChIKeyMWYGVENLKUVCFU-UHFFFAOYSA-N
MW258.17 g/mol
LogP3.01
Rot. Bonds1

About ethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile

ethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile (PubChem CID 176574372) has the molecular formula C15H23BN2O and a molecular weight of 258.17 g/mol. Its IUPAC name is ethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Nameethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile
PubChem CID176574372
Molecular FormulaC15H23BN2O
Molecular Weight258.17 g/mol
Exact Mass258.19
IUPAC Nameethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile
SMILESCC.CC1(C)CB(c2cncc(C#N)c2)OC1(C)C
InChIInChI=1S/C13H17BN2O.C2H6/c1-12(2)9-14(17-13(12,3)4)11-5-10(6-15)7-16-8-11;1-2/h5,7-8H,9H2,1-4H3;1-2H3
InChIKeyMWYGVENLKUVCFU-UHFFFAOYSA-N
XLogP3.01
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile
CID 170475821
3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile
CID 147178193
5-chloropyridine-3-carbonitrile
CID 12645070
(5-cyano-3-pyridinyl) thiohypochlorite;ethane
CID 177189379
5-[3-(methylamino)prop-1-ynyl]pyridine-3-carbonitrile
CID 114497950
3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 172645592
5-[5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]pyridine-3-carbonitrile
CID 102294012
9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile
CID 169262107
4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane
CID 145170093
5-[(1S)-1-aminopropyl]pyridine-3-carbonitrile
CID 130664792
3-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 123803803
4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane
CID 145170085

Frequently Asked Questions

What is the IUPAC name of ethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile?
The IUPAC name of ethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile (CID 176574372) is ethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for ethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for ethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile is CC.CC1(C)CB(c2cncc(C#N)c2)OC1(C)C.
What is the InChIKey of ethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile?
The InChIKey is MWYGVENLKUVCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O.C2H6/c1-12(2)9-14(17-13(12,3)4)11-5-10(6-15)7-16-8-11;1-2/h5,7-8H,9H2,1-4H3;1-2H3.
What are the key properties of ethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile?
ethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile has a molecular weight of 258.17 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 176574372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).