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

C13H9Cl2NO2 — CID 10802808

IUPAC(3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
SMILESCC1=CC(=O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]12
InChIInChI=1S/C13H9Cl2NO2/c1-6-5-9(17)11-12(16-18-13(6)11)10-7(14)3-2-4-8(10)15/h2-5,11,13H,1H3/t11-,13-/m1/s1
InChIKeyPBQLJWWUTFMQOO-DGCLKSJQSA-N
MW282.13 g/mol
LogP3.24
Rot. Bonds1

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

(3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one (PubChem CID 10802808) has the molecular formula C13H9Cl2NO2 and a molecular weight of 282.13 g/mol. Its IUPAC name is (3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
PubChem CID10802808
Molecular FormulaC13H9Cl2NO2
Molecular Weight282.13 g/mol
Exact Mass281.00
IUPAC Name(3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one
SMILESCC1=CC(=O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]12
InChIInChI=1S/C13H9Cl2NO2/c1-6-5-9(17)11-12(16-18-13(6)11)10-7(14)3-2-4-8(10)15/h2-5,11,13H,1H3/t11-,13-/m1/s1
InChIKeyPBQLJWWUTFMQOO-DGCLKSJQSA-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

Analyze (3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one 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
Vwfmxrafgzgtqh-lfnppyntsa-
CID 10564962
Opnbbeszlxlyle-mkplzmmcsa-
CID 10613171
Opnbbeszlxlyle-hluhbdaqsa-
CID 10731903
Vwfmxrafgzgtqh-yqgzdwkcsa-
CID 10802957
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
3-(2,6-Dichlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 68314767
3-(2,6-Dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde
CID 89275470
3-[3-(2,6-Dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal
CID 89275510
5-Cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carbaldehyde
CID 139461480

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one?
The IUPAC name of (3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one (CID 10802808) is (3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one.
What is the SMILES notation for (3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one?
The canonical SMILES for (3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one is CC1=CC(=O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]12.
What is the InChIKey of (3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one?
The InChIKey is PBQLJWWUTFMQOO-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H9Cl2NO2/c1-6-5-9(17)11-12(16-18-13(6)11)10-7(14)3-2-4-8(10)15/h2-5,11,13H,1H3/t11-,13-/m1/s1.
What are the key properties of (3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one?
(3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-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 (3aR,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-4-one is sourced from PubChem (CID 10802808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).