4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one

C14H18BNO4 — CID 167335355

IUPAC4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cccc(B3OCC(C)(C)CO3)c21
InChIInChI=1S/C14H18BNO4/c1-4-16-12-10(6-5-7-11(12)20-13(16)17)15-18-8-14(2,3)9-19-15/h5-7H,4,8-9H2,1-3H3
InChIKeyPKPYXMVROUTUFP-UHFFFAOYSA-N
MW275.11 g/mol
LogP1.38
Rot. Bonds2

About 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one

4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 167335355) has the molecular formula C14H18BNO4 and a molecular weight of 275.11 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one
PubChem CID167335355
Molecular FormulaC14H18BNO4
Molecular Weight275.11 g/mol
Exact Mass275.13
IUPAC Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cccc(B3OCC(C)(C)CO3)c21
InChIInChI=1S/C14H18BNO4/c1-4-16-12-10(6-5-7-11(12)20-13(16)17)15-18-8-14(2,3)9-19-15/h5-7H,4,8-9H2,1-3H3
InChIKeyPKPYXMVROUTUFP-UHFFFAOYSA-N
XLogP1.38
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 51.38
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 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one (CID 167335355) is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cccc(B3OCC(C)(C)CO3)c21.
What is the InChIKey of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is PKPYXMVROUTUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO4/c1-4-16-12-10(6-5-7-11(12)20-13(16)17)15-18-8-14(2,3)9-19-15/h5-7H,4,8-9H2,1-3H3.
What are the key properties of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one?
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 275.11 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 167335355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).