3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole

C9H13BClNO3 — CID 57416415

IUPAC3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
SMILESCC1(C)OB(c2cc(Cl)no2)OC1(C)C
InChIInChI=1S/C9H13BClNO3/c1-8(2)9(3,4)15-10(14-8)6-5-7(11)12-13-6/h5H,1-4H3
InChIKeyZBJYIXZANFXRTJ-UHFFFAOYSA-N
MW229.47 g/mol
LogP1.63
Rot. Bonds1

About 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole

3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole (PubChem CID 57416415) has the molecular formula C9H13BClNO3 and a molecular weight of 229.47 g/mol. Its IUPAC name is 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
PubChem CID57416415
Molecular FormulaC9H13BClNO3
Molecular Weight229.47 g/mol
Exact Mass229.07
IUPAC Name3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
SMILESCC1(C)OB(c2cc(Cl)no2)OC1(C)C
InChIInChI=1S/C9H13BClNO3/c1-8(2)9(3,4)15-10(14-8)6-5-7(11)12-13-6/h5H,1-4H3
InChIKeyZBJYIXZANFXRTJ-UHFFFAOYSA-N
XLogP1.63
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.47
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole 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

2,5-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755157
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-2-ide;yttrium
CID 169024640
2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 53216799
4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane
CID 79661640
2-chloro-6-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 74789447
6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole
CID 75486700
2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134159250
2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde
CID 75487332
[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-trimethylsilane
CID 15543911
3-chloro-5-methyl-1,2-oxazole;ethane
CID 168950747
2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol
CID 162688204

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole?
The IUPAC name of 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole (CID 57416415) is 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole.
What is the SMILES notation for 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole?
The canonical SMILES for 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole is CC1(C)OB(c2cc(Cl)no2)OC1(C)C.
What is the InChIKey of 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole?
The InChIKey is ZBJYIXZANFXRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BClNO3/c1-8(2)9(3,4)15-10(14-8)6-5-7(11)12-13-6/h5H,1-4H3.
What are the key properties of 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole?
3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole has a molecular weight of 229.47 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole is sourced from PubChem (CID 57416415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).