(2-oxo-3H-1,3-benzoxazol-5-yl) acetate

C9H7NO4 — CID 175493063

IUPAC(2-oxo-3H-1,3-benzoxazol-5-yl) acetate
SMILESCC(=O)Oc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C9H7NO4/c1-5(11)13-6-2-3-8-7(4-6)10-9(12)14-8/h2-4H,1H3,(H,10,12)
InChIKeyBUTNUKHWDOXNID-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.05
Rot. Bonds1

About (2-oxo-3H-1,3-benzoxazol-5-yl) acetate

(2-oxo-3H-1,3-benzoxazol-5-yl) acetate (PubChem CID 175493063) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-5-yl) acetate.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-5-yl) acetate
PubChem CID175493063
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name(2-oxo-3H-1,3-benzoxazol-5-yl) acetate
SMILESCC(=O)Oc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C9H7NO4/c1-5(11)13-6-2-3-8-7(4-6)10-9(12)14-8/h2-4H,1H3,(H,10,12)
InChIKeyBUTNUKHWDOXNID-UHFFFAOYSA-N
XLogP1.05
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2-oxo-3H-1,3-benzoxazol-5-yl) acetate?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-5-yl) acetate (CID 175493063) is (2-oxo-3H-1,3-benzoxazol-5-yl) acetate.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-5-yl) acetate?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-5-yl) acetate is CC(=O)Oc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of (2-oxo-3H-1,3-benzoxazol-5-yl) acetate?
The InChIKey is BUTNUKHWDOXNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c1-5(11)13-6-2-3-8-7(4-6)10-9(12)14-8/h2-4H,1H3,(H,10,12).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-5-yl) acetate?
(2-oxo-3H-1,3-benzoxazol-5-yl) acetate has a molecular weight of 193.16 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1,3-benzoxazol-5-yl) acetate is sourced from PubChem (CID 175493063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).