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

C12H9Cl2NO2 — CID 12037574

IUPAC(3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
SMILESO=C1CC[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@@H]12
InChIInChI=1S/C12H9Cl2NO2/c13-6-2-1-3-7(14)10(6)12-11-8(16)4-5-9(11)17-15-12/h1-3,9,11H,4-5H2/t9-,11+/m1/s1
InChIKeyYNDAULSEYACQQW-KOLCDFICSA-N
MW270.11 g/mol
LogP3.08
Rot. Bonds1

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

(3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one (PubChem CID 12037574) has the molecular formula C12H9Cl2NO2 and a molecular weight of 270.11 g/mol. Its IUPAC name is (3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
PubChem CID12037574
Molecular FormulaC12H9Cl2NO2
Molecular Weight270.11 g/mol
Exact Mass269.00
IUPAC Name(3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
SMILESO=C1CC[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@@H]12
InChIInChI=1S/C12H9Cl2NO2/c13-6-2-1-3-7(14)10(6)12-11-8(16)4-5-9(11)17-15-12/h1-3,9,11H,4-5H2/t9-,11+/m1/s1
InChIKeyYNDAULSEYACQQW-KOLCDFICSA-N
XLogP3.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one with MolForge

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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 (3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The IUPAC name of (3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one (CID 12037574) is (3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one.
What is the SMILES notation for (3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The canonical SMILES for (3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one is O=C1CC[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@@H]12.
What is the InChIKey of (3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The InChIKey is YNDAULSEYACQQW-KOLCDFICSA-N. The full InChI is InChI=1S/C12H9Cl2NO2/c13-6-2-1-3-7(14)10(6)12-11-8(16)4-5-9(11)17-15-12/h1-3,9,11H,4-5H2/t9-,11+/m1/s1.
What are the key properties of (3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
(3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one has a molecular weight of 270.11 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(2,6-dichlorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one is sourced from PubChem (CID 12037574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).