5H-1,3-benzoxazol-4-one

C7H5NO2 — CID 21249923

IUPAC5H-1,3-benzoxazol-4-one
SMILESO=C1CC=Cc2ocnc21
InChIInChI=1S/C7H5NO2/c9-5-2-1-3-6-7(5)8-4-10-6/h1,3-4H,2H2
InChIKeySPYBUFQUOVOZGK-UHFFFAOYSA-N
MW135.12 g/mol
LogP1.27
Rot. Bonds

About 5H-1,3-benzoxazol-4-one

5H-1,3-benzoxazol-4-one (PubChem CID 21249923) has the molecular formula C7H5NO2 and a molecular weight of 135.12 g/mol. Its IUPAC name is 5H-1,3-benzoxazol-4-one.

Molecular Properties

Compound Name5H-1,3-benzoxazol-4-one
PubChem CID21249923
Molecular FormulaC7H5NO2
Molecular Weight135.12 g/mol
Exact Mass135.03
IUPAC Name5H-1,3-benzoxazol-4-one
SMILESO=C1CC=Cc2ocnc21
InChIInChI=1S/C7H5NO2/c9-5-2-1-3-6-7(5)8-4-10-6/h1,3-4H,2H2
InChIKeySPYBUFQUOVOZGK-UHFFFAOYSA-N
XLogP1.27
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5H-1,3-benzoxazol-4-one?
The IUPAC name of 5H-1,3-benzoxazol-4-one (CID 21249923) is 5H-1,3-benzoxazol-4-one.
What is the SMILES notation for 5H-1,3-benzoxazol-4-one?
The canonical SMILES for 5H-1,3-benzoxazol-4-one is O=C1CC=Cc2ocnc21.
What is the InChIKey of 5H-1,3-benzoxazol-4-one?
The InChIKey is SPYBUFQUOVOZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2/c9-5-2-1-3-6-7(5)8-4-10-6/h1,3-4H,2H2.
What are the key properties of 5H-1,3-benzoxazol-4-one?
5H-1,3-benzoxazol-4-one has a molecular weight of 135.12 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,3-benzoxazol-4-one is sourced from PubChem (CID 21249923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).