N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide

C11H14BNO3 — CID 67359958

IUPACN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide
SMILESCC(=O)Nc1ccc2c(c1)B(O)OC2(C)C
InChIInChI=1S/C11H14BNO3/c1-7(14)13-8-4-5-9-10(6-8)12(15)16-11(9,2)3/h4-6,15H,1-3H3,(H,13,14)
InChIKeyAFRFEKLGFDEHJJ-UHFFFAOYSA-N
MW219.05 g/mol
LogP0.60
Rot. Bonds1

About N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide

N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide (PubChem CID 67359958) has the molecular formula C11H14BNO3 and a molecular weight of 219.05 g/mol. Its IUPAC name is N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide.

Molecular Properties

Compound NameN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide
PubChem CID67359958
Molecular FormulaC11H14BNO3
Molecular Weight219.05 g/mol
Exact Mass219.11
IUPAC NameN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide
SMILESCC(=O)Nc1ccc2c(c1)B(O)OC2(C)C
InChIInChI=1S/C11H14BNO3/c1-7(14)13-8-4-5-9-10(6-8)12(15)16-11(9,2)3/h4-6,15H,1-3H3,(H,13,14)
InChIKeyAFRFEKLGFDEHJJ-UHFFFAOYSA-N
XLogP0.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.05
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
CID 87369863
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide
CID 87369699
6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide
CID 67358094
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide
CID 67359079
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide
CID 154441148
2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
CID 90330409
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 171393278
ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131323291
N-(3,5-diacetamidophenyl)acetamide
CID 12731559
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 164653314
N-[3-(tert-butylsulfamoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 142516741
N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 167461806

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide?
The IUPAC name of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide (CID 67359958) is N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide.
What is the SMILES notation for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide?
The canonical SMILES for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide is CC(=O)Nc1ccc2c(c1)B(O)OC2(C)C.
What is the InChIKey of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide?
The InChIKey is AFRFEKLGFDEHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO3/c1-7(14)13-8-4-5-9-10(6-8)12(15)16-11(9,2)3/h4-6,15H,1-3H3,(H,13,14).
What are the key properties of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide?
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide has a molecular weight of 219.05 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide is sourced from PubChem (CID 67359958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).