2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C14H17BN6O2 — CID 59243418

IUPAC2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILES[C-]#[N+]Cn1nnc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)n1
InChIInChI=1S/C14H17BN6O2/c1-13(2)14(3,4)23-15(22-13)10-6-7-11(17-8-10)12-18-20-21(19-12)9-16-5/h6-8H,9H2,1-4H3
InChIKeyVTAJEDJKMAPXAO-UHFFFAOYSA-N
MW312.14 g/mol
LogP0.91
Rot. Bonds3

About 2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 59243418) has the molecular formula C14H17BN6O2 and a molecular weight of 312.14 g/mol. Its IUPAC name is 2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID59243418
Molecular FormulaC14H17BN6O2
Molecular Weight312.14 g/mol
Exact Mass312.15
IUPAC Name2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILES[C-]#[N+]Cn1nnc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)n1
InChIInChI=1S/C14H17BN6O2/c1-13(2)14(3,4)23-15(22-13)10-6-7-11(17-8-10)12-18-20-21(19-12)9-16-5/h6-8H,9H2,1-4H3
InChIKeyVTAJEDJKMAPXAO-UHFFFAOYSA-N
XLogP0.91
TPSA79.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 59243418) is 2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is [C-]#[N+]Cn1nnc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)n1.
What is the InChIKey of 2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is VTAJEDJKMAPXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BN6O2/c1-13(2)14(3,4)23-15(22-13)10-6-7-11(17-8-10)12-18-20-21(19-12)9-16-5/h6-8H,9H2,1-4H3.
What are the key properties of 2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 312.14 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(isocyanomethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 59243418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).