3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide

C17H16BFN2O4 — CID 90426283

IUPAC3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide
SMILESCc1cc(C)cc(C(=O)C2OB(O)c3ccc(C(=O)NN)c(F)c32)c1
InChIInChI=1S/C17H16BFN2O4/c1-8-5-9(2)7-10(6-8)15(22)16-13-12(18(24)25-16)4-3-11(14(13)19)17(23)21-20/h3-7,16,24H,20H2,1-2H3,(H,21,23)
InChIKeyIXEKTEJURYZLEB-UHFFFAOYSA-N
MW342.14 g/mol
LogP0.69
Rot. Bonds3

About 3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide

3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide (PubChem CID 90426283) has the molecular formula C17H16BFN2O4 and a molecular weight of 342.14 g/mol. Its IUPAC name is 3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide.

Molecular Properties

Compound Name3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide
PubChem CID90426283
Molecular FormulaC17H16BFN2O4
Molecular Weight342.14 g/mol
Exact Mass342.12
IUPAC Name3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide
SMILESCc1cc(C)cc(C(=O)C2OB(O)c3ccc(C(=O)NN)c(F)c32)c1
InChIInChI=1S/C17H16BFN2O4/c1-8-5-9(2)7-10(6-8)15(22)16-13-12(18(24)25-16)4-3-11(14(13)19)17(23)21-20/h3-7,16,24H,20H2,1-2H3,(H,21,23)
InChIKeyIXEKTEJURYZLEB-UHFFFAOYSA-N
XLogP0.69
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide 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 3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide?
The IUPAC name of 3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide (CID 90426283) is 3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide.
What is the SMILES notation for 3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide?
The canonical SMILES for 3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide is Cc1cc(C)cc(C(=O)C2OB(O)c3ccc(C(=O)NN)c(F)c32)c1.
What is the InChIKey of 3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide?
The InChIKey is IXEKTEJURYZLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BFN2O4/c1-8-5-9(2)7-10(6-8)15(22)16-13-12(18(24)25-16)4-3-11(14(13)19)17(23)21-20/h3-7,16,24H,20H2,1-2H3,(H,21,23).
What are the key properties of 3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide?
3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide has a molecular weight of 342.14 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylbenzoyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide is sourced from PubChem (CID 90426283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).