3-benzyl-1,2-oxazol-5(4H)-one

C10H9NO2 — CID 16765178

IUPAC3-benzyl-4H-1,2-oxazol-5-one
SMILESC1C(=NOC1=O)CC2=CC=CC=C2
InChIInChI=1S/C10H9NO2/c12-10-7-9(11-13-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyJNFSCUMWNDGKMZ-UHFFFAOYSA-N
MW175.18 g/mol
LogP1.70
Rot. Bonds2

About 3-benzyl-1,2-oxazol-5(4H)-one

3-benzyl-1,2-oxazol-5(4H)-one (PubChem CID 16765178) has the molecular formula C10H9NO2 and a molecular weight of 175.18 g/mol. Its IUPAC name is 3-benzyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-benzyl-1,2-oxazol-5(4H)-one
PubChem CID16765178
Molecular FormulaC10H9NO2
Molecular Weight175.18 g/mol
Exact Mass175.06
IUPAC Name3-benzyl-4H-1,2-oxazol-5-one
SMILESC1C(=NOC1=O)CC2=CC=CC=C2
InChIInChI=1S/C10H9NO2/c12-10-7-9(11-13-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyJNFSCUMWNDGKMZ-UHFFFAOYSA-N
XLogP1.70
TPSA38.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity229

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,2-oxazol-5(4H)-one?
The IUPAC name of 3-benzyl-1,2-oxazol-5(4H)-one (CID 16765178) is 3-benzyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-benzyl-1,2-oxazol-5(4H)-one?
The canonical SMILES for 3-benzyl-1,2-oxazol-5(4H)-one is C1C(=NOC1=O)CC2=CC=CC=C2.
What is the InChIKey of 3-benzyl-1,2-oxazol-5(4H)-one?
The InChIKey is JNFSCUMWNDGKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c12-10-7-9(11-13-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 3-benzyl-1,2-oxazol-5(4H)-one?
3-benzyl-1,2-oxazol-5(4H)-one has a molecular weight of 175.18 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,2-oxazol-5(4H)-one is sourced from PubChem (CID 16765178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).