(3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one

C12H10BrNO3 — CID 10494127

IUPAC(3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
SMILESO=C1C[C@H](O)[C@H]2ON=C(c3ccc(Br)cc3)[C@@H]12
InChIInChI=1S/C12H10BrNO3/c13-7-3-1-6(2-4-7)11-10-8(15)5-9(16)12(10)17-14-11/h1-4,9-10,12,16H,5H2/t9-,10+,12+/m0/s1
InChIKeyQWGRPCKHYQFRAJ-HOSYDEDBSA-N
MW296.12 g/mol
LogP1.50
Rot. Bonds1

About (3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one

(3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one (PubChem CID 10494127) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is (3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
PubChem CID10494127
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name(3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
SMILESO=C1C[C@H](O)[C@H]2ON=C(c3ccc(Br)cc3)[C@@H]12
InChIInChI=1S/C12H10BrNO3/c13-7-3-1-6(2-4-7)11-10-8(15)5-9(16)12(10)17-14-11/h1-4,9-10,12,16H,5H2/t9-,10+,12+/m0/s1
InChIKeyQWGRPCKHYQFRAJ-HOSYDEDBSA-N
XLogP1.50
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The IUPAC name of (3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one (CID 10494127) is (3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one.
What is the SMILES notation for (3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The canonical SMILES for (3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one is O=C1C[C@H](O)[C@H]2ON=C(c3ccc(Br)cc3)[C@@H]12.
What is the InChIKey of (3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The InChIKey is QWGRPCKHYQFRAJ-HOSYDEDBSA-N. The full InChI is InChI=1S/C12H10BrNO3/c13-7-3-1-6(2-4-7)11-10-8(15)5-9(16)12(10)17-14-11/h1-4,9-10,12,16H,5H2/t9-,10+,12+/m0/s1.
What are the key properties of (3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
(3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one has a molecular weight of 296.12 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-3-(4-bromophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one is sourced from PubChem (CID 10494127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).