5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one

C13H15BFNO4 — CID 131566172

IUPAC5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2c(F)cc(B3OCC(C)(C)CO3)cc21
InChIInChI=1S/C13H15BFNO4/c1-13(2)6-18-14(19-7-13)8-4-9(15)11-10(5-8)16(3)12(17)20-11/h4-5H,6-7H2,1-3H3
InChIKeyKMCKZKHTTWZSTC-UHFFFAOYSA-N
MW279.08 g/mol
LogP1.04
Rot. Bonds1

About 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one

5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one (PubChem CID 131566172) has the molecular formula C13H15BFNO4 and a molecular weight of 279.08 g/mol. Its IUPAC name is 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one
PubChem CID131566172
Molecular FormulaC13H15BFNO4
Molecular Weight279.08 g/mol
Exact Mass279.11
IUPAC Name5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2c(F)cc(B3OCC(C)(C)CO3)cc21
InChIInChI=1S/C13H15BFNO4/c1-13(2)6-18-14(19-7-13)8-4-9(15)11-10(5-8)16(3)12(17)20-11/h4-5H,6-7H2,1-3H3
InChIKeyKMCKZKHTTWZSTC-UHFFFAOYSA-N
XLogP1.04
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one (CID 131566172) is 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2c(F)cc(B3OCC(C)(C)CO3)cc21.
What is the InChIKey of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is KMCKZKHTTWZSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BFNO4/c1-13(2)6-18-14(19-7-13)8-4-9(15)11-10(5-8)16(3)12(17)20-11/h4-5H,6-7H2,1-3H3.
What are the key properties of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one?
5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 279.08 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 131566172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).