4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile

C15H17BN2O2 — CID 170475821

IUPAC4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile
SMILESCC1(C)OB(c2cncc(C#CCC#N)c2)OC1(C)C
InChIInChI=1S/C15H17BN2O2/c1-14(2)15(3,4)20-16(19-14)13-9-12(10-18-11-13)7-5-6-8-17/h9-11H,6H2,1-4H3
InChIKeyHVTPKADGHAPGGC-UHFFFAOYSA-N
MW268.12 g/mol
LogP1.65
Rot. Bonds1

About 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile

4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile (PubChem CID 170475821) has the molecular formula C15H17BN2O2 and a molecular weight of 268.12 g/mol. Its IUPAC name is 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile
PubChem CID170475821
Molecular FormulaC15H17BN2O2
Molecular Weight268.12 g/mol
Exact Mass268.14
IUPAC Name4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile
SMILESCC1(C)OB(c2cncc(C#CCC#N)c2)OC1(C)C
InChIInChI=1S/C15H17BN2O2/c1-14(2)15(3,4)20-16(19-14)13-9-12(10-18-11-13)7-5-6-8-17/h9-11H,6H2,1-4H3
InChIKeyHVTPKADGHAPGGC-UHFFFAOYSA-N
XLogP1.65
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile?
The IUPAC name of 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile (CID 170475821) is 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile.
What is the SMILES notation for 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile?
The canonical SMILES for 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile is CC1(C)OB(c2cncc(C#CCC#N)c2)OC1(C)C.
What is the InChIKey of 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile?
The InChIKey is HVTPKADGHAPGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BN2O2/c1-14(2)15(3,4)20-16(19-14)13-9-12(10-18-11-13)7-5-6-8-17/h9-11H,6H2,1-4H3.
What are the key properties of 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile?
4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile has a molecular weight of 268.12 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile is sourced from PubChem (CID 170475821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).