(3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one

C13H11Cl2NO2 — CID 12014538

IUPAC(3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
SMILESC[C@@H]1CC(=O)[C@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]21
InChIInChI=1S/C13H11Cl2NO2/c1-6-5-9(17)11-12(16-18-13(6)11)10-7(14)3-2-4-8(10)15/h2-4,6,11,13H,5H2,1H3/t6-,11+,13+/m1/s1
InChIKeyVWFMXRAFGZGTQH-RWAWWYONSA-N
MW284.14 g/mol
LogP3.32
Rot. Bonds1

About (3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one

(3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one (PubChem CID 12014538) has the molecular formula C13H11Cl2NO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is (3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
PubChem CID12014538
Molecular FormulaC13H11Cl2NO2
Molecular Weight284.14 g/mol
Exact Mass283.02
IUPAC Name(3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
SMILESC[C@@H]1CC(=O)[C@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]21
InChIInChI=1S/C13H11Cl2NO2/c1-6-5-9(17)11-12(16-18-13(6)11)10-7(14)3-2-4-8(10)15/h2-4,6,11,13H,5H2,1H3/t6-,11+,13+/m1/s1
InChIKeyVWFMXRAFGZGTQH-RWAWWYONSA-N
XLogP3.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 53.32
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
(3Ars,6asr)-3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d]isoxazol-4-one
CID 5246375
Hkmizhgvknyejo-zkyqvnsysa-
CID 10496486
Vwfmxrafgzgtqh-lfnppyntsa-
CID 10564962
Fssqrvbcjmllfr-snprpxqtsa-
CID 10593366
Opnbbeszlxlyle-mkplzmmcsa-
CID 10613171
Opnbbeszlxlyle-hluhbdaqsa-
CID 10731903
Pbqljwwutfmqoo-dgclksjqsa-
CID 10802808
Vwfmxrafgzgtqh-yqgzdwkcsa-
CID 10802957
Fssqrvbcjmllfr-vhdgcequsa-
CID 10831137
Oczyqgaarkyqjv-kgylqxtdsa-
CID 10851732
3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
CID 11119607

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The IUPAC name of (3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one (CID 12014538) is (3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one.
What is the SMILES notation for (3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The canonical SMILES for (3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one is C[C@@H]1CC(=O)[C@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]21.
What is the InChIKey of (3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The InChIKey is VWFMXRAFGZGTQH-RWAWWYONSA-N. The full InChI is InChI=1S/C13H11Cl2NO2/c1-6-5-9(17)11-12(16-18-13(6)11)10-7(14)3-2-4-8(10)15/h2-4,6,11,13H,5H2,1H3/t6-,11+,13+/m1/s1.
What are the key properties of (3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
(3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one has a molecular weight of 284.14 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one is sourced from PubChem (CID 12014538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).