[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate

C14H9Cl2NO4 — CID 11324841

IUPAC[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate
SMILESCC(=O)OC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12
InChIInChI=1S/C14H9Cl2NO4/c1-6(18)20-10-5-9(19)12-13(17-21-14(10)12)11-7(15)3-2-4-8(11)16/h2-5,12,14H,1H3
InChIKeyHBPFHVUUPNHOKL-UHFFFAOYSA-N
MW326.14 g/mol
LogP2.74
Rot. Bonds2

About [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate

[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate (PubChem CID 11324841) has the molecular formula C14H9Cl2NO4 and a molecular weight of 326.14 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate.

Molecular Properties

Compound Name[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate
PubChem CID11324841
Molecular FormulaC14H9Cl2NO4
Molecular Weight326.14 g/mol
Exact Mass324.99
IUPAC Name[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate
SMILESCC(=O)OC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12
InChIInChI=1S/C14H9Cl2NO4/c1-6(18)20-10-5-9(19)12-13(17-21-14(10)12)11-7(15)3-2-4-8(11)16/h2-5,12,14H,1H3
InChIKeyHBPFHVUUPNHOKL-UHFFFAOYSA-N
XLogP2.74
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate with MolForge

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Related Compounds

(3Ars,6asr)-3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d]isoxazol-4-one
CID 5246375
3-(2-Chlorophenyl)-4-oxo-6-acetoxy-3a,4,6,6a-tetrahydrofuro[3,4-d]-isoxazole
CID 14894097
3-(2-Chlorophenyl)-6-ethoxy-6,6a-dihydrofuro[3,4-d]isoxazol-4(3aH)-one
CID 494867
3-(2,4-Dichlorophenyl)-6-ethoxy-6,6a-dihydrofuro[3,4-d]isoxazol-4(3aH)-one
CID 494868
(3aS,6R,6aR)-3-(2-chlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
CID 11969892
(3aS,6R,6aR)-3-(2,4-dichlorophenyl)-6-ethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
CID 11969893
Hkmizhgvknyejo-zkyqvnsysa-
CID 10496486
Vwfmxrafgzgtqh-lfnppyntsa-
CID 10564962
Fssqrvbcjmllfr-snprpxqtsa-
CID 10593366
Pbqljwwutfmqoo-dgclksjqsa-
CID 10802808
Vwfmxrafgzgtqh-yqgzdwkcsa-
CID 10802957
Fssqrvbcjmllfr-vhdgcequsa-
CID 10831137

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate?
The IUPAC name of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate (CID 11324841) is [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate.
What is the SMILES notation for [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate?
The canonical SMILES for [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate is CC(=O)OC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12.
What is the InChIKey of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate?
The InChIKey is HBPFHVUUPNHOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO4/c1-6(18)20-10-5-9(19)12-13(17-21-14(10)12)11-7(15)3-2-4-8(11)16/h2-5,12,14H,1H3.
What are the key properties of [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate?
[3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate has a molecular weight of 326.14 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] acetate is sourced from PubChem (CID 11324841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).