4H-2,1-benzoxazol-7-one

C7H5NO2 — CID 67378068

IUPAC4H-2,1-benzoxazol-7-one
SMILESO=C1C=CCc2conc21
InChIInChI=1S/C7H5NO2/c9-6-3-1-2-5-4-10-8-7(5)6/h1,3-4H,2H2
InChIKeyFLHMRNGBNRNCNT-UHFFFAOYSA-N
MW135.12 g/mol
LogP0.97
Rot. Bonds

About 4H-2,1-benzoxazol-7-one

4H-2,1-benzoxazol-7-one (PubChem CID 67378068) has the molecular formula C7H5NO2 and a molecular weight of 135.12 g/mol. Its IUPAC name is 4H-2,1-benzoxazol-7-one.

Molecular Properties

Compound Name4H-2,1-benzoxazol-7-one
PubChem CID67378068
Molecular FormulaC7H5NO2
Molecular Weight135.12 g/mol
Exact Mass135.03
IUPAC Name4H-2,1-benzoxazol-7-one
SMILESO=C1C=CCc2conc21
InChIInChI=1S/C7H5NO2/c9-6-3-1-2-5-4-10-8-7(5)6/h1,3-4H,2H2
InChIKeyFLHMRNGBNRNCNT-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4H-2,1-benzoxazol-7-one?
The IUPAC name of 4H-2,1-benzoxazol-7-one (CID 67378068) is 4H-2,1-benzoxazol-7-one.
What is the SMILES notation for 4H-2,1-benzoxazol-7-one?
The canonical SMILES for 4H-2,1-benzoxazol-7-one is O=C1C=CCc2conc21.
What is the InChIKey of 4H-2,1-benzoxazol-7-one?
The InChIKey is FLHMRNGBNRNCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2/c9-6-3-1-2-5-4-10-8-7(5)6/h1,3-4H,2H2.
What are the key properties of 4H-2,1-benzoxazol-7-one?
4H-2,1-benzoxazol-7-one has a molecular weight of 135.12 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-2,1-benzoxazol-7-one is sourced from PubChem (CID 67378068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).