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

C12H14BBrN2O2 — CID 140512018

IUPAC5-bromo-2-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILES[C-]#[N+]c1ncc(Br)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H14BBrN2O2/c1-11(2)12(3,4)18-13(17-11)9-6-8(14)7-16-10(9)15-5/h6-7H,1-4H3
InChIKeyIKTUKLQKYVBLBP-UHFFFAOYSA-N
MW308.97 g/mol
LogP2.69
Rot. Bonds1

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

5-bromo-2-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 140512018) has the molecular formula C12H14BBrN2O2 and a molecular weight of 308.97 g/mol. Its IUPAC name is 5-bromo-2-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name5-bromo-2-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID140512018
Molecular FormulaC12H14BBrN2O2
Molecular Weight308.97 g/mol
Exact Mass308.03
IUPAC Name5-bromo-2-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILES[C-]#[N+]c1ncc(Br)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H14BBrN2O2/c1-11(2)12(3,4)18-13(17-11)9-6-8(14)7-16-10(9)15-5/h6-7H,1-4H3
InChIKeyIKTUKLQKYVBLBP-UHFFFAOYSA-N
XLogP2.69
TPSA35.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.97
LogP ≤ 52.69
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-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 2794715
2-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12067061
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 2756555
2-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12060163
3-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12067062
2-Aminopyridine-4-boronic acid pinacol ester
CID 45785707
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 46864103
(E)-N'-(5-Bromo-3-methylpyridin-2-yl)-N,N-dimethylmethanimidamide
CID 2747636
2-Aminopyridine-3-boronic acid, pinacol ester
CID 43811067
3-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755155
5-Bromo-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755189
N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinamine
CID 45786011

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 5-bromo-2-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 140512018) is 5-bromo-2-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 5-bromo-2-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 5-bromo-2-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is [C-]#[N+]c1ncc(Br)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-bromo-2-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is IKTUKLQKYVBLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BBrN2O2/c1-11(2)12(3,4)18-13(17-11)9-6-8(14)7-16-10(9)15-5/h6-7H,1-4H3.
What are the key properties of 5-bromo-2-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
5-bromo-2-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 308.97 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 140512018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).