5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

C13H16BClN2O2 — CID 123135391

IUPAC5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC1(C)OB(c2c(Cl)cnc3[nH]ccc23)OC1(C)C
InChIInChI=1S/C13H16BClN2O2/c1-12(2)13(3,4)19-14(18-12)10-8-5-6-16-11(8)17-7-9(10)15/h5-7H,1-4H3,(H,16,17)
InChIKeyUMMDOOHYMOIEOK-UHFFFAOYSA-N
MW278.55 g/mol
LogP2.52
Rot. Bonds1

About 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 123135391) has the molecular formula C13H16BClN2O2 and a molecular weight of 278.55 g/mol. Its IUPAC name is 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID123135391
Molecular FormulaC13H16BClN2O2
Molecular Weight278.55 g/mol
Exact Mass278.10
IUPAC Name5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC1(C)OB(c2c(Cl)cnc3[nH]ccc23)OC1(C)C
InChIInChI=1S/C13H16BClN2O2/c1-12(2)13(3,4)19-14(18-12)10-8-5-6-16-11(8)17-7-9(10)15/h5-7H,1-4H3,(H,16,17)
InChIKeyUMMDOOHYMOIEOK-UHFFFAOYSA-N
XLogP2.52
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 123135391) is 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is CC1(C)OB(c2c(Cl)cnc3[nH]ccc23)OC1(C)C.
What is the InChIKey of 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is UMMDOOHYMOIEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BClN2O2/c1-12(2)13(3,4)19-14(18-12)10-8-5-6-16-11(8)17-7-9(10)15/h5-7H,1-4H3,(H,16,17).
What are the key properties of 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 278.55 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123135391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).