1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile

C15H19BN2O2 — CID 140900816

IUPAC1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCC1(C)OB(c2ccc(C3(C#N)CC3)cn2)OC1(C)C
InChIInChI=1S/C15H19BN2O2/c1-13(2)14(3,4)20-16(19-13)12-6-5-11(9-18-12)15(10-17)7-8-15/h5-6,9H,7-8H2,1-4H3
InChIKeyNRNRCPDDTKCYST-UHFFFAOYSA-N
MW270.14 g/mol
LogP1.94
Rot. Bonds2

About 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile

1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 140900816) has the molecular formula C15H19BN2O2 and a molecular weight of 270.14 g/mol. Its IUPAC name is 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID140900816
Molecular FormulaC15H19BN2O2
Molecular Weight270.14 g/mol
Exact Mass270.15
IUPAC Name1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCC1(C)OB(c2ccc(C3(C#N)CC3)cn2)OC1(C)C
InChIInChI=1S/C15H19BN2O2/c1-13(2)14(3,4)20-16(19-13)12-6-5-11(9-18-12)15(10-17)7-8-15/h5-6,9H,7-8H2,1-4H3
InChIKeyNRNRCPDDTKCYST-UHFFFAOYSA-N
XLogP1.94
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 51.94
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 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile (CID 140900816) is 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile is CC1(C)OB(c2ccc(C3(C#N)CC3)cn2)OC1(C)C.
What is the InChIKey of 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is NRNRCPDDTKCYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O2/c1-13(2)14(3,4)20-16(19-13)12-6-5-11(9-18-12)15(10-17)7-8-15/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile?
1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 270.14 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 140900816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).