1,3-benzoxazol-5-yl 2-methoxyacetate

C10H9NO4 — CID 110494308

IUPAC1,3-benzoxazol-5-yl 2-methoxyacetate
SMILESCOCC(=O)Oc1ccc2ocnc2c1
InChIInChI=1S/C10H9NO4/c1-13-5-10(12)15-7-2-3-9-8(4-7)11-6-14-9/h2-4,6H,5H2,1H3
InChIKeyTVMZIRJVATYDFF-UHFFFAOYSA-N
MW207.18 g/mol
LogP1.38
Rot. Bonds3

About 1,3-benzoxazol-5-yl 2-methoxyacetate

1,3-benzoxazol-5-yl 2-methoxyacetate (PubChem CID 110494308) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is 1,3-benzoxazol-5-yl 2-methoxyacetate.

Molecular Properties

Compound Name1,3-benzoxazol-5-yl 2-methoxyacetate
PubChem CID110494308
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Name1,3-benzoxazol-5-yl 2-methoxyacetate
SMILESCOCC(=O)Oc1ccc2ocnc2c1
InChIInChI=1S/C10H9NO4/c1-13-5-10(12)15-7-2-3-9-8(4-7)11-6-14-9/h2-4,6H,5H2,1H3
InChIKeyTVMZIRJVATYDFF-UHFFFAOYSA-N
XLogP1.38
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-5-yl 2-methoxyacetate?
The IUPAC name of 1,3-benzoxazol-5-yl 2-methoxyacetate (CID 110494308) is 1,3-benzoxazol-5-yl 2-methoxyacetate.
What is the SMILES notation for 1,3-benzoxazol-5-yl 2-methoxyacetate?
The canonical SMILES for 1,3-benzoxazol-5-yl 2-methoxyacetate is COCC(=O)Oc1ccc2ocnc2c1.
What is the InChIKey of 1,3-benzoxazol-5-yl 2-methoxyacetate?
The InChIKey is TVMZIRJVATYDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-13-5-10(12)15-7-2-3-9-8(4-7)11-6-14-9/h2-4,6H,5H2,1H3.
What are the key properties of 1,3-benzoxazol-5-yl 2-methoxyacetate?
1,3-benzoxazol-5-yl 2-methoxyacetate has a molecular weight of 207.18 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-5-yl 2-methoxyacetate is sourced from PubChem (CID 110494308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).