7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one

C13H17BN2O4 — CID 66674027

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one
SMILESCC1(C)OB(c2cnc3c(c2)NC(=O)CO3)OC1(C)C
InChIInChI=1S/C13H17BN2O4/c1-12(2)13(3,4)20-14(19-12)8-5-9-11(15-6-8)18-7-10(17)16-9/h5-6H,7H2,1-4H3,(H,16,17)
InChIKeyHVCWJQJUVCYLAA-UHFFFAOYSA-N
MW276.10 g/mol
LogP0.71
Rot. Bonds1

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 66674027) has the molecular formula C13H17BN2O4 and a molecular weight of 276.10 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one
PubChem CID66674027
Molecular FormulaC13H17BN2O4
Molecular Weight276.10 g/mol
Exact Mass276.13
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one
SMILESCC1(C)OB(c2cnc3c(c2)NC(=O)CO3)OC1(C)C
InChIInChI=1S/C13H17BN2O4/c1-12(2)13(3,4)20-14(19-12)8-5-9-11(15-6-8)18-7-10(17)16-9/h5-6H,7H2,1-4H3,(H,16,17)
InChIKeyHVCWJQJUVCYLAA-UHFFFAOYSA-N
XLogP0.71
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one (CID 66674027) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one is CC1(C)OB(c2cnc3c(c2)NC(=O)CO3)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is HVCWJQJUVCYLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O4/c1-12(2)13(3,4)20-14(19-12)8-5-9-11(15-6-8)18-7-10(17)16-9/h5-6H,7H2,1-4H3,(H,16,17).
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 276.10 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 66674027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).