8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one

C12H8ClNO3 — CID 134911773

IUPAC8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one
SMILESCCc1noc2c1c(=O)oc1ccc(Cl)cc12
InChIInChI=1S/C12H8ClNO3/c1-2-8-10-11(17-14-8)7-5-6(13)3-4-9(7)16-12(10)15/h3-5H,2H2,1H3
InChIKeyRUPNUVQPPAYZCL-UHFFFAOYSA-N
MW249.65 g/mol
LogP3.15
Rot. Bonds1

About 8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one

8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one (PubChem CID 134911773) has the molecular formula C12H8ClNO3 and a molecular weight of 249.65 g/mol. Its IUPAC name is 8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one
PubChem CID134911773
Molecular FormulaC12H8ClNO3
Molecular Weight249.65 g/mol
Exact Mass249.02
IUPAC Name8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one
SMILESCCc1noc2c1c(=O)oc1ccc(Cl)cc12
InChIInChI=1S/C12H8ClNO3/c1-2-8-10-11(17-14-8)7-5-6(13)3-4-9(7)16-12(10)15/h3-5H,2H2,1H3
InChIKeyRUPNUVQPPAYZCL-UHFFFAOYSA-N
XLogP3.15
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 5051524
4-Acetylphenyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 1016480
Phenyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 342555
Phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2805210
(4-Chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2741524
7-Methoxy-3-methylchromeno[4,3-c][1,2]oxazol-4-one
CID 172450676
3-phenyl-4H-chromeno[3,4-d]isoxazol-4-one
CID 12377425
(2-Acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2798739
4-Formylphenyl 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxylate
CID 772751
3-Methylchromeno[3,4-d][1,2]oxazol-4-one
CID 12377423
3-Ethylchromeno[3,4-d][1,2]oxazol-4-one
CID 12377424
8-chloro-3-methyl-4H-chromeno[3,4-d]isoxazol-4-one
CID 13332478

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one?
The IUPAC name of 8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one (CID 134911773) is 8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one.
What is the SMILES notation for 8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for 8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one is CCc1noc2c1c(=O)oc1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one?
The InChIKey is RUPNUVQPPAYZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3/c1-2-8-10-11(17-14-8)7-5-6(13)3-4-9(7)16-12(10)15/h3-5H,2H2,1H3.
What are the key properties of 8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one?
8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one has a molecular weight of 249.65 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 134911773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).