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

C10H8ClNO2 — CID 130679253

IUPAC3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one
SMILESCC1C(=O)ON=C1c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClNO2/c1-6-9(12-14-10(6)13)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKeyPZICQNOXOQEZRK-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.24
Rot. Bonds1

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

3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one (PubChem CID 130679253) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one
PubChem CID130679253
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one
SMILESCC1C(=O)ON=C1c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClNO2/c1-6-9(12-14-10(6)13)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKeyPZICQNOXOQEZRK-UHFFFAOYSA-N
XLogP2.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.24
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-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one?
The IUPAC name of 3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one (CID 130679253) is 3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one is CC1C(=O)ON=C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one?
The InChIKey is PZICQNOXOQEZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-6-9(12-14-10(6)13)7-2-4-8(11)5-3-7/h2-6H,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one?
3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one has a molecular weight of 209.63 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 130679253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).