3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one

C14H18BNO4 — CID 59535069

IUPAC3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C14H18BNO4/c1-13(2)14(3,4)20-15(19-13)9-6-7-11-10(8-9)16(5)12(17)18-11/h6-8H,1-5H3
InChIKeyVXXBZTDHBOGQDX-UHFFFAOYSA-N
MW275.11 g/mol
LogP1.43
Rot. Bonds1

About 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one

3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one (PubChem CID 59535069) has the molecular formula C14H18BNO4 and a molecular weight of 275.11 g/mol. Its IUPAC name is 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
PubChem CID59535069
Molecular FormulaC14H18BNO4
Molecular Weight275.11 g/mol
Exact Mass275.13
IUPAC Name3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C14H18BNO4/c1-13(2)14(3,4)20-15(19-13)9-6-7-11-10(8-9)16(5)12(17)18-11/h6-8H,1-5H3
InChIKeyVXXBZTDHBOGQDX-UHFFFAOYSA-N
XLogP1.43
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 51.43
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 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one (CID 59535069) is 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
The InChIKey is VXXBZTDHBOGQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO4/c1-13(2)14(3,4)20-15(19-13)9-6-7-11-10(8-9)16(5)12(17)18-11/h6-8H,1-5H3.
What are the key properties of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one?
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one has a molecular weight of 275.11 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 59535069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).