1-(2H-1,3-benzoxazol-3-yl)ethanone

C9H9NO2 — CID 45086282

IUPAC1-(2H-1,3-benzoxazol-3-yl)ethanone
SMILESCC(=O)N1COc2ccccc21
InChIInChI=1S/C9H9NO2/c1-7(11)10-6-12-9-5-3-2-4-8(9)10/h2-5H,6H2,1H3
InChIKeyGOCLYMCZPRHITO-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.39
Rot. Bonds

About 1-(2H-1,3-benzoxazol-3-yl)ethanone

1-(2H-1,3-benzoxazol-3-yl)ethanone (PubChem CID 45086282) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 1-(2H-1,3-benzoxazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2H-1,3-benzoxazol-3-yl)ethanone
PubChem CID45086282
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name1-(2H-1,3-benzoxazol-3-yl)ethanone
SMILESCC(=O)N1COc2ccccc21
InChIInChI=1S/C9H9NO2/c1-7(11)10-6-12-9-5-3-2-4-8(9)10/h2-5H,6H2,1H3
InChIKeyGOCLYMCZPRHITO-UHFFFAOYSA-N
XLogP1.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-1,3-benzoxazol-3-yl)ethanone?
The IUPAC name of 1-(2H-1,3-benzoxazol-3-yl)ethanone (CID 45086282) is 1-(2H-1,3-benzoxazol-3-yl)ethanone.
What is the SMILES notation for 1-(2H-1,3-benzoxazol-3-yl)ethanone?
The canonical SMILES for 1-(2H-1,3-benzoxazol-3-yl)ethanone is CC(=O)N1COc2ccccc21.
What is the InChIKey of 1-(2H-1,3-benzoxazol-3-yl)ethanone?
The InChIKey is GOCLYMCZPRHITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-7(11)10-6-12-9-5-3-2-4-8(9)10/h2-5H,6H2,1H3.
What are the key properties of 1-(2H-1,3-benzoxazol-3-yl)ethanone?
1-(2H-1,3-benzoxazol-3-yl)ethanone has a molecular weight of 163.18 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-1,3-benzoxazol-3-yl)ethanone is sourced from PubChem (CID 45086282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).