5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

C13H17BN2O3 — CID 57416440

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
SMILESCC1(C)OB(c2cnc3c(c2)CC(=O)N3)OC1(C)C
InChIInChI=1S/C13H17BN2O3/c1-12(2)13(3,4)19-14(18-12)9-5-8-6-10(17)16-11(8)15-7-9/h5,7H,6H2,1-4H3,(H,15,16,17)
InChIKeySQTORENJRGJAKX-UHFFFAOYSA-N
MW260.10 g/mol
LogP0.88
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one (PubChem CID 57416440) has the molecular formula C13H17BN2O3 and a molecular weight of 260.10 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
PubChem CID57416440
Molecular FormulaC13H17BN2O3
Molecular Weight260.10 g/mol
Exact Mass260.13
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
SMILESCC1(C)OB(c2cnc3c(c2)CC(=O)N3)OC1(C)C
InChIInChI=1S/C13H17BN2O3/c1-12(2)13(3,4)19-14(18-12)9-5-8-6-10(17)16-11(8)15-7-9/h5,7H,6H2,1-4H3,(H,15,16,17)
InChIKeySQTORENJRGJAKX-UHFFFAOYSA-N
XLogP0.88
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.10
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one (CID 57416440) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one is CC1(C)OB(c2cnc3c(c2)CC(=O)N3)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The InChIKey is SQTORENJRGJAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O3/c1-12(2)13(3,4)19-14(18-12)9-5-8-6-10(17)16-11(8)15-7-9/h5,7H,6H2,1-4H3,(H,15,16,17).
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one has a molecular weight of 260.10 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 57416440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).