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

C11H8ClNO3 — CID 72708489

IUPAC4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1C(=O)c1ccccc1Cl
InChIInChI=1S/C11H8ClNO3/c1-6-9(11(15)16-13-6)10(14)7-4-2-3-5-8(7)12/h2-5,9H,1H3
InChIKeyXRJTZTJBNARPKL-UHFFFAOYSA-N
MW237.64 g/mol
LogP2.07
Rot. Bonds2

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

4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one (PubChem CID 72708489) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one
PubChem CID72708489
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Name4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1C(=O)c1ccccc1Cl
InChIInChI=1S/C11H8ClNO3/c1-6-9(11(15)16-13-6)10(14)7-4-2-3-5-8(7)12/h2-5,9H,1H3
InChIKeyXRJTZTJBNARPKL-UHFFFAOYSA-N
XLogP2.07
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one?
The IUPAC name of 4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one (CID 72708489) is 4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one is CC1=NOC(=O)C1C(=O)c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one?
The InChIKey is XRJTZTJBNARPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-6-9(11(15)16-13-6)10(14)7-4-2-3-5-8(7)12/h2-5,9H,1H3.
What are the key properties of 4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one?
4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one has a molecular weight of 237.64 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 72708489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).