5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,3-benzoxazin-2-one

C14H18BNO4 — CID 167728192

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,3-benzoxazin-2-one
SMILESCC1(C)OB(c2cccc3c2CNC(=O)O3)OC1(C)C
InChIInChI=1S/C14H18BNO4/c1-13(2)14(3,4)20-15(19-13)10-6-5-7-11-9(10)8-16-12(17)18-11/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyFILUSYWKHIKZOU-UHFFFAOYSA-N
MW275.11 g/mol
LogP1.59
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,3-benzoxazin-2-one

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,3-benzoxazin-2-one (PubChem CID 167728192) has the molecular formula C14H18BNO4 and a molecular weight of 275.11 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,3-benzoxazin-2-one
PubChem CID167728192
Molecular FormulaC14H18BNO4
Molecular Weight275.11 g/mol
Exact Mass275.13
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,3-benzoxazin-2-one
SMILESCC1(C)OB(c2cccc3c2CNC(=O)O3)OC1(C)C
InChIInChI=1S/C14H18BNO4/c1-13(2)14(3,4)20-15(19-13)10-6-5-7-11-9(10)8-16-12(17)18-11/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyFILUSYWKHIKZOU-UHFFFAOYSA-N
XLogP1.59
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 51.59
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)-3,4-dihydro-1,3-benzoxazin-2-one?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,3-benzoxazin-2-one (CID 167728192) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,3-benzoxazin-2-one.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,3-benzoxazin-2-one?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,3-benzoxazin-2-one is CC1(C)OB(c2cccc3c2CNC(=O)O3)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,3-benzoxazin-2-one?
The InChIKey is FILUSYWKHIKZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO4/c1-13(2)14(3,4)20-15(19-13)10-6-5-7-11-9(10)8-16-12(17)18-11/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,3-benzoxazin-2-one?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,3-benzoxazin-2-one has a molecular weight of 275.11 g/mol, XLogP of 1.59, 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)-3,4-dihydro-1,3-benzoxazin-2-one is sourced from PubChem (CID 167728192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).