3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one

C13H9Cl2NO3 — CID 5246375

IUPAC3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
SMILESCOC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12
InChIInChI=1S/C13H9Cl2NO3/c1-18-9-5-8(17)11-12(16-19-13(9)11)10-6(14)3-2-4-7(10)15/h2-5,11,13H,1H3
InChIKeyAEDJYFAGMODNGZ-UHFFFAOYSA-N
MW298.12 g/mol
LogP2.83
Rot. Bonds2

About 3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one

3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one (PubChem CID 5246375) has the molecular formula C13H9Cl2NO3 and a molecular weight of 298.12 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
PubChem CID5246375
Molecular FormulaC13H9Cl2NO3
Molecular Weight298.12 g/mol
Exact Mass297.00
IUPAC Name3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
SMILESCOC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12
InChIInChI=1S/C13H9Cl2NO3/c1-18-9-5-8(17)11-12(16-19-13(9)11)10-6(14)3-2-4-7(10)15/h2-5,11,13H,1H3
InChIKeyAEDJYFAGMODNGZ-UHFFFAOYSA-N
XLogP2.83
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one with MolForge

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Related Compounds

Hkmizhgvknyejo-zkyqvnsysa-
CID 10496486
Vwfmxrafgzgtqh-lfnppyntsa-
CID 10564962
Opnbbeszlxlyle-mkplzmmcsa-
CID 10613171
Opnbbeszlxlyle-hluhbdaqsa-
CID 10731903
Pbqljwwutfmqoo-dgclksjqsa-
CID 10802808
Vwfmxrafgzgtqh-yqgzdwkcsa-
CID 10802957
Yndaulseyacqqw-kolcdficsa-
CID 12037574
3-(2,6-Dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde
CID 89275470
[3-(2,6-Dichlorophenyl)-4-oxo-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-yl] methanesulfonate
CID 5246374
[(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate
CID 10711337
3-(2,6-Dichlorophenyl)-4-hydroxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
CID 11208358
3-(2,6-Dichlorophenyl)-6-phenylmethoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
CID 11211029

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one (CID 5246375) is 3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one is COC1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC12.
What is the InChIKey of 3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one?
The InChIKey is AEDJYFAGMODNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3/c1-18-9-5-8(17)11-12(16-19-13(9)11)10-6(14)3-2-4-7(10)15/h2-5,11,13H,1H3.
What are the key properties of 3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one?
3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one has a molecular weight of 298.12 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one is sourced from PubChem (CID 5246375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).