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

C14H18BN3O2 — CID 66521628

IUPAC3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine
SMILESCC1(C)OB(c2cn(-c3cccnc3)cn2)OC1(C)C
InChIInChI=1S/C14H18BN3O2/c1-13(2)14(3,4)20-15(19-13)12-9-18(10-17-12)11-6-5-7-16-8-11/h5-10H,1-4H3
InChIKeyRXCGTXBUVUCTDD-UHFFFAOYSA-N
MW271.13 g/mol
LogP1.57
Rot. Bonds2

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

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine (PubChem CID 66521628) has the molecular formula C14H18BN3O2 and a molecular weight of 271.13 g/mol. Its IUPAC name is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine.

Molecular Properties

Compound Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine
PubChem CID66521628
Molecular FormulaC14H18BN3O2
Molecular Weight271.13 g/mol
Exact Mass271.15
IUPAC Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine
SMILESCC1(C)OB(c2cn(-c3cccnc3)cn2)OC1(C)C
InChIInChI=1S/C14H18BN3O2/c1-13(2)14(3,4)20-15(19-13)12-9-18(10-17-12)11-6-5-7-16-8-11/h5-10H,1-4H3
InChIKeyRXCGTXBUVUCTDD-UHFFFAOYSA-N
XLogP1.57
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine?
The IUPAC name of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine (CID 66521628) is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine.
What is the SMILES notation for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine?
The canonical SMILES for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine is CC1(C)OB(c2cn(-c3cccnc3)cn2)OC1(C)C.
What is the InChIKey of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine?
The InChIKey is RXCGTXBUVUCTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN3O2/c1-13(2)14(3,4)20-15(19-13)12-9-18(10-17-12)11-6-5-7-16-8-11/h5-10H,1-4H3.
What are the key properties of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine?
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine has a molecular weight of 271.13 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine is sourced from PubChem (CID 66521628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).