6-acetyl-3H-1,3-benzoxazol-2-one

C9H7NO3 — CID 689054

IUPAC6-acetyl-3H-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C9H7NO3/c1-5(11)6-2-3-7-8(4-6)13-9(12)10-7/h2-4H,1H3,(H,10,12)
InChIKeyQXBNAXVXLAHDTE-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.32
Rot. Bonds1

About 6-acetyl-3H-1,3-benzoxazol-2-one

6-acetyl-3H-1,3-benzoxazol-2-one (PubChem CID 689054) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 6-acetyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-acetyl-3H-1,3-benzoxazol-2-one
PubChem CID689054
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name6-acetyl-3H-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C9H7NO3/c1-5(11)6-2-3-7-8(4-6)13-9(12)10-7/h2-4H,1H3,(H,10,12)
InChIKeyQXBNAXVXLAHDTE-UHFFFAOYSA-N
XLogP1.32
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-acetyl-3H-1,3-benzoxazol-2-one (CID 689054) is 6-acetyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-acetyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-acetyl-3H-1,3-benzoxazol-2-one is CC(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-acetyl-3H-1,3-benzoxazol-2-one?
The InChIKey is QXBNAXVXLAHDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-5(11)6-2-3-7-8(4-6)13-9(12)10-7/h2-4H,1H3,(H,10,12).
What are the key properties of 6-acetyl-3H-1,3-benzoxazol-2-one?
6-acetyl-3H-1,3-benzoxazol-2-one has a molecular weight of 177.16 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 689054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).