4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one

C15H20BNO4 — CID 131565140

IUPAC4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C15H20BNO4/c1-14(2)15(3,4)21-16(20-14)10-6-7-11-12(8-10)19-9-13(18)17(11)5/h6-8H,9H2,1-5H3
InChIKeyLFTAECCFDGZPPN-UHFFFAOYSA-N
MW289.14 g/mol
LogP1.34
Rot. Bonds1

About 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one

4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one (PubChem CID 131565140) has the molecular formula C15H20BNO4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
PubChem CID131565140
Molecular FormulaC15H20BNO4
Molecular Weight289.14 g/mol
Exact Mass289.15
IUPAC Name4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C15H20BNO4/c1-14(2)15(3,4)21-16(20-14)10-6-7-11-12(8-10)19-9-13(18)17(11)5/h6-8H,9H2,1-5H3
InChIKeyLFTAECCFDGZPPN-UHFFFAOYSA-N
XLogP1.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 51.34
H-Bond Donors ≤ 50
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 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one (CID 131565140) is 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one is CN1C(=O)COc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is LFTAECCFDGZPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO4/c1-14(2)15(3,4)21-16(20-14)10-6-7-11-12(8-10)19-9-13(18)17(11)5/h6-8H,9H2,1-5H3.
What are the key properties of 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 289.14 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 131565140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).