2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid

C11H11NO5 — CID 61328371

IUPAC2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid
SMILESO=C(O)COCCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H11NO5/c13-10(14)6-16-4-3-7-1-2-8-9(5-7)17-11(15)12-8/h1-2,5H,3-4,6H2,(H,12,15)(H,13,14)
InChIKeyDOGYYDIRURCBEJ-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.76
Rot. Bonds5

About 2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid

2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid (PubChem CID 61328371) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid
PubChem CID61328371
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid
SMILESO=C(O)COCCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H11NO5/c13-10(14)6-16-4-3-7-1-2-8-9(5-7)17-11(15)12-8/h1-2,5H,3-4,6H2,(H,12,15)(H,13,14)
InChIKeyDOGYYDIRURCBEJ-UHFFFAOYSA-N
XLogP0.76
TPSA92.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid?
The IUPAC name of 2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid (CID 61328371) is 2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid is O=C(O)COCCc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid?
The InChIKey is DOGYYDIRURCBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c13-10(14)6-16-4-3-7-1-2-8-9(5-7)17-11(15)12-8/h1-2,5H,3-4,6H2,(H,12,15)(H,13,14).
What are the key properties of 2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid?
2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid has a molecular weight of 237.21 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid is sourced from PubChem (CID 61328371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).