2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one

C16H22BNO4 — CID 137332755

IUPAC2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2c(cccc2B2OC(C)(C)C(C)(C)O2)NC1=O
InChIInChI=1S/C16H22BNO4/c1-14(2)13(19)18-11-9-7-8-10(12(11)20-14)17-21-15(3,4)16(5,6)22-17/h7-9H,1-6H3,(H,18,19)
InChIKeyBAXQHELIBSQYEB-UHFFFAOYSA-N
MW303.17 g/mol
LogP2.10
Rot. Bonds1

About 2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one

2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 137332755) has the molecular formula C16H22BNO4 and a molecular weight of 303.17 g/mol. Its IUPAC name is 2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one
PubChem CID137332755
Molecular FormulaC16H22BNO4
Molecular Weight303.17 g/mol
Exact Mass303.16
IUPAC Name2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2c(cccc2B2OC(C)(C)C(C)(C)O2)NC1=O
InChIInChI=1S/C16H22BNO4/c1-14(2)13(19)18-11-9-7-8-10(12(11)20-14)17-21-15(3,4)16(5,6)22-17/h7-9H,1-6H3,(H,18,19)
InChIKeyBAXQHELIBSQYEB-UHFFFAOYSA-N
XLogP2.10
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one (CID 137332755) is 2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one is CC1(C)Oc2c(cccc2B2OC(C)(C)C(C)(C)O2)NC1=O.
What is the InChIKey of 2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is BAXQHELIBSQYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO4/c1-14(2)13(19)18-11-9-7-8-10(12(11)20-14)17-21-15(3,4)16(5,6)22-17/h7-9H,1-6H3,(H,18,19).
What are the key properties of 2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one?
2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 303.17 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 137332755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).