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

C10H9NO2 — CID 600231

IUPAC3-(4-methylphenyl)-4H-1,2-oxazol-5-one
SMILESCc1ccc(C2=NOC(=O)C2)cc1
InChIInChI=1S/C10H9NO2/c1-7-2-4-8(5-3-7)9-6-10(12)13-11-9/h2-5H,6H2,1H3
InChIKeyIADHZJJQULYQGB-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.65
Rot. Bonds1

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

3-(4-methylphenyl)-4H-1,2-oxazol-5-one (PubChem CID 600231) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-4H-1,2-oxazol-5-one
PubChem CID600231
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name3-(4-methylphenyl)-4H-1,2-oxazol-5-one
SMILESCc1ccc(C2=NOC(=O)C2)cc1
InChIInChI=1S/C10H9NO2/c1-7-2-4-8(5-3-7)9-6-10(12)13-11-9/h2-5H,6H2,1H3
InChIKeyIADHZJJQULYQGB-UHFFFAOYSA-N
XLogP1.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.65
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-(4-methylphenyl)-4H-1,2-oxazol-5-one?
The IUPAC name of 3-(4-methylphenyl)-4H-1,2-oxazol-5-one (CID 600231) is 3-(4-methylphenyl)-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(4-methylphenyl)-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-(4-methylphenyl)-4H-1,2-oxazol-5-one is Cc1ccc(C2=NOC(=O)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4H-1,2-oxazol-5-one?
The InChIKey is IADHZJJQULYQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-2-4-8(5-3-7)9-6-10(12)13-11-9/h2-5H,6H2,1H3.
What are the key properties of 3-(4-methylphenyl)-4H-1,2-oxazol-5-one?
3-(4-methylphenyl)-4H-1,2-oxazol-5-one has a molecular weight of 175.19 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4H-1,2-oxazol-5-one is sourced from PubChem (CID 600231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).