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

C13H9Cl2NO2 — CID 11460220

IUPAC3-(2,6-dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
SMILESCC1=CC(=O)C2ON=C(c3c(Cl)cccc3Cl)C12
InChIInChI=1S/C13H9Cl2NO2/c1-6-5-9(17)13-10(6)12(16-18-13)11-7(14)3-2-4-8(11)15/h2-5,10,13H,1H3
InChIKeyMJCWSMCEZUTOGN-UHFFFAOYSA-N
MW282.13 g/mol
LogP3.24
Rot. Bonds1

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

3-(2,6-dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one (PubChem CID 11460220) has the molecular formula C13H9Cl2NO2 and a molecular weight of 282.13 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
PubChem CID11460220
Molecular FormulaC13H9Cl2NO2
Molecular Weight282.13 g/mol
Exact Mass281.00
IUPAC Name3-(2,6-dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
SMILESCC1=CC(=O)C2ON=C(c3c(Cl)cccc3Cl)C12
InChIInChI=1S/C13H9Cl2NO2/c1-6-5-9(17)13-10(6)12(16-18-13)11-7(14)3-2-4-8(11)15/h2-5,10,13H,1H3
InChIKeyMJCWSMCEZUTOGN-UHFFFAOYSA-N
XLogP3.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one
CID 24982811
3-(2-Chloro-phenyl)-isoxazol-4-one
CID 11030712
1-[3-(3-Chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one
CID 118564504
1-[3-(3-Chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanone
CID 118567299
(3Ars,6asr)-3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d]isoxazol-4-one
CID 5246375
Vwfmxrafgzgtqh-lfnppyntsa-
CID 10564962
Pbqljwwutfmqoo-dgclksjqsa-
CID 10802808
Vwfmxrafgzgtqh-yqgzdwkcsa-
CID 10802957
3-(2,6-Dichlorophenyl)-7-methyl-1-oxa-2-azaspiro[4.5]dec-2-en-6-one
CID 10852553
3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
CID 11119607
Yndaulseyacqqw-kolcdficsa-
CID 12037574
Ywnkmgujlohsos-inwyiafrsa-
CID 21633393

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one (CID 11460220) is 3-(2,6-dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one is CC1=CC(=O)C2ON=C(c3c(Cl)cccc3Cl)C12.
What is the InChIKey of 3-(2,6-dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one?
The InChIKey is MJCWSMCEZUTOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2/c1-6-5-9(17)13-10(6)12(16-18-13)11-7(14)3-2-4-8(11)15/h2-5,10,13H,1H3.
What are the key properties of 3-(2,6-dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one?
3-(2,6-dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one has a molecular weight of 282.13 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one is sourced from PubChem (CID 11460220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).