2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C12H15BN2O2 — CID 123163779

IUPAC2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILES[C-]#[N+]c1cccc(B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)9-7-6-8-10(14-5)15-9/h6-8H,1-4H3
InChIKeyVEJPWHOTOJLMSQ-UHFFFAOYSA-N
MW230.08 g/mol
LogP1.93
Rot. Bonds1

About 2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 123163779) has the molecular formula C12H15BN2O2 and a molecular weight of 230.08 g/mol. Its IUPAC name is 2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID123163779
Molecular FormulaC12H15BN2O2
Molecular Weight230.08 g/mol
Exact Mass230.12
IUPAC Name2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILES[C-]#[N+]c1cccc(B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)9-7-6-8-10(14-5)15-9/h6-8H,1-4H3
InChIKeyVEJPWHOTOJLMSQ-UHFFFAOYSA-N
XLogP1.93
TPSA35.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.08
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 68957537
N-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 75486791
2-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172645016
2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154604931
1-(1-ethoxyethenyl)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]thiourea
CID 160982538
1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolidin-3-ol
CID 53398492
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-b]pyridine
CID 130115418
2,3-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45361769
2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 99773616
methyl-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 171832535
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-amine
CID 170918176
2-(oxan-2-ylmethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172644114

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 123163779) is 2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is [C-]#[N+]c1cccc(B2OC(C)(C)C(C)(C)O2)n1.
What is the InChIKey of 2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is VEJPWHOTOJLMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)9-7-6-8-10(14-5)15-9/h6-8H,1-4H3.
What are the key properties of 2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 230.08 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 123163779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).