2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

C15H22BN3O2 — CID 76847702

IUPAC2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
SMILESCC(C)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C#N
InChIInChI=1S/C15H22BN3O2/c1-10(2)19-13-11(8-17)7-12(9-18-13)16-20-14(3,4)15(5,6)21-16/h7,9-10H,1-6H3,(H,18,19)
InChIKeyODJUBBOZYFWFLR-UHFFFAOYSA-N
MW287.17 g/mol
LogP2.07
Rot. Bonds3

About 2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile (PubChem CID 76847702) has the molecular formula C15H22BN3O2 and a molecular weight of 287.17 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
PubChem CID76847702
Molecular FormulaC15H22BN3O2
Molecular Weight287.17 g/mol
Exact Mass287.18
IUPAC Name2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
SMILESCC(C)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C#N
InChIInChI=1S/C15H22BN3O2/c1-10(2)19-13-11(8-17)7-12(9-18-13)16-20-14(3,4)15(5,6)21-16/h7,9-10H,1-6H3,(H,18,19)
InChIKeyODJUBBOZYFWFLR-UHFFFAOYSA-N
XLogP2.07
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(R)-methylsulfinyl]ethylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 99905740
2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847548
N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide
CID 90210897
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 46739526
2-(2-methoxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847630
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
(6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 159357814
1-[2-(methylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone
CID 137346802
2-(oxolan-3-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847586
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile
CID 140842248
[3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]hydrazine
CID 75487116
N-ethyl-3-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 59619744

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile (CID 76847702) is 2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile is CC(C)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C#N.
What is the InChIKey of 2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The InChIKey is ODJUBBOZYFWFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN3O2/c1-10(2)19-13-11(8-17)7-12(9-18-13)16-20-14(3,4)15(5,6)21-16/h7,9-10H,1-6H3,(H,18,19).
What are the key properties of 2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile has a molecular weight of 287.17 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 76847702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).