2,1-benzoxazol-3-yl acetate

C9H7NO3 — CID 101000807

IUPAC2,1-benzoxazol-3-yl acetate
SMILESCC(=O)Oc1onc2ccccc12
InChIInChI=1S/C9H7NO3/c1-6(11)12-9-7-4-2-3-5-8(7)10-13-9/h2-5H,1H3
InChIKeyGDOYCRUDLWSYFG-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.75
Rot. Bonds1

About 2,1-benzoxazol-3-yl acetate

2,1-benzoxazol-3-yl acetate (PubChem CID 101000807) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2,1-benzoxazol-3-yl acetate.

Molecular Properties

Compound Name2,1-benzoxazol-3-yl acetate
PubChem CID101000807
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2,1-benzoxazol-3-yl acetate
SMILESCC(=O)Oc1onc2ccccc12
InChIInChI=1S/C9H7NO3/c1-6(11)12-9-7-4-2-3-5-8(7)10-13-9/h2-5H,1H3
InChIKeyGDOYCRUDLWSYFG-UHFFFAOYSA-N
XLogP1.75
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,1-benzoxazol-3-yl acetate?
The IUPAC name of 2,1-benzoxazol-3-yl acetate (CID 101000807) is 2,1-benzoxazol-3-yl acetate.
What is the SMILES notation for 2,1-benzoxazol-3-yl acetate?
The canonical SMILES for 2,1-benzoxazol-3-yl acetate is CC(=O)Oc1onc2ccccc12.
What is the InChIKey of 2,1-benzoxazol-3-yl acetate?
The InChIKey is GDOYCRUDLWSYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-6(11)12-9-7-4-2-3-5-8(7)10-13-9/h2-5H,1H3.
What are the key properties of 2,1-benzoxazol-3-yl acetate?
2,1-benzoxazol-3-yl acetate has a molecular weight of 177.16 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzoxazol-3-yl acetate is sourced from PubChem (CID 101000807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).