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

C9H6ClNO2 — CID 75422059

IUPAC3-(3-chlorophenyl)-4H-1,2-oxazol-5-one
SMILESO=C1CC(c2cccc(Cl)c2)=NO1
InChIInChI=1S/C9H6ClNO2/c10-7-3-1-2-6(4-7)8-5-9(12)13-11-8/h1-4H,5H2
InChIKeyBVAIGBCPSXKAMZ-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.99
Rot. Bonds1

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

3-(3-chlorophenyl)-4H-1,2-oxazol-5-one (PubChem CID 75422059) has the molecular formula C9H6ClNO2 and a molecular weight of 195.61 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4H-1,2-oxazol-5-one
PubChem CID75422059
Molecular FormulaC9H6ClNO2
Molecular Weight195.61 g/mol
Exact Mass195.01
IUPAC Name3-(3-chlorophenyl)-4H-1,2-oxazol-5-one
SMILESO=C1CC(c2cccc(Cl)c2)=NO1
InChIInChI=1S/C9H6ClNO2/c10-7-3-1-2-6(4-7)8-5-9(12)13-11-8/h1-4H,5H2
InChIKeyBVAIGBCPSXKAMZ-UHFFFAOYSA-N
XLogP1.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl-5-isoxazolone
CID 70641
2-(Hydroxyimino)-3-(4-chlorophenyl)propanoic acid
CID 14900044
3-(3-Chlorophenyl)-2-(N-hydroxyimino)propanoic acid
CID 127046786
Methyl 3-(4-chlorophenyl)-4,5-dihydroisoxazole-5-carboxylate
CID 368752
3-(4-Chlorophenyl)-1,2-oxazol-5(4H)-one
CID 606879
3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-one
CID 53425269
(2Z)-3-(2-Chlorophenyl)-2-hydroxyiminopropanoic Acid
CID 127046269
3-(2-Chlorophenyl)-1,2-oxazol-5(4H)-one
CID 53425053
4-(p-Chlorobenzylidene)-3-phenyl-2-isoxazolin-5-one
CID 5378189
3-(3-Chloro-2-fluorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 102725065
6-[(E)-1-(4-chlorophenyl)ethylideneamino]oxyhexanoic acid
CID 12385431
(4Z)-3-(4-chlorophenyl)-4-[(2E)-3-phenylprop-2-en-1-ylidene]-1,2-oxazol-5(4H)-one
CID 685393

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4H-1,2-oxazol-5-one?
The IUPAC name of 3-(3-chlorophenyl)-4H-1,2-oxazol-5-one (CID 75422059) is 3-(3-chlorophenyl)-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(3-chlorophenyl)-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-(3-chlorophenyl)-4H-1,2-oxazol-5-one is O=C1CC(c2cccc(Cl)c2)=NO1.
What is the InChIKey of 3-(3-chlorophenyl)-4H-1,2-oxazol-5-one?
The InChIKey is BVAIGBCPSXKAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c10-7-3-1-2-6(4-7)8-5-9(12)13-11-8/h1-4H,5H2.
What are the key properties of 3-(3-chlorophenyl)-4H-1,2-oxazol-5-one?
3-(3-chlorophenyl)-4H-1,2-oxazol-5-one has a molecular weight of 195.61 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4H-1,2-oxazol-5-one is sourced from PubChem (CID 75422059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).