5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one

C15H20BNO5 — CID 140904048

IUPAC5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one
SMILESCOCCn1c(=O)oc2ccc(B3OCC(C)(C)CO3)cc21
InChIInChI=1S/C15H20BNO5/c1-15(2)9-20-16(21-10-15)11-4-5-13-12(8-11)17(6-7-19-3)14(18)22-13/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyXFGAEGHKVBCXAB-UHFFFAOYSA-N
MW305.14 g/mol
LogP1.01
Rot. Bonds4

About 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one

5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one (PubChem CID 140904048) has the molecular formula C15H20BNO5 and a molecular weight of 305.14 g/mol. Its IUPAC name is 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one
PubChem CID140904048
Molecular FormulaC15H20BNO5
Molecular Weight305.14 g/mol
Exact Mass305.14
IUPAC Name5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one
SMILESCOCCn1c(=O)oc2ccc(B3OCC(C)(C)CO3)cc21
InChIInChI=1S/C15H20BNO5/c1-15(2)9-20-16(21-10-15)11-4-5-13-12(8-11)17(6-7-19-3)14(18)22-13/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyXFGAEGHKVBCXAB-UHFFFAOYSA-N
XLogP1.01
TPSA62.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one (CID 140904048) is 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one is COCCn1c(=O)oc2ccc(B3OCC(C)(C)CO3)cc21.
What is the InChIKey of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one?
The InChIKey is XFGAEGHKVBCXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO5/c1-15(2)9-20-16(21-10-15)11-4-5-13-12(8-11)17(6-7-19-3)14(18)22-13/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one?
5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one has a molecular weight of 305.14 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 140904048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).