(3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C12H15IN2 — CID 70849566

IUPAC(3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESIc1ccc(N2CC[C@@H]3CNC[C@@H]32)cc1
InChIInChI=1S/C12H15IN2/c13-10-1-3-11(4-2-10)15-6-5-9-7-14-8-12(9)15/h1-4,9,12,14H,5-8H2/t9-,12+/m1/s1
InChIKeyRFVHMMOHMOCXBD-SKDRFNHKSA-N
MW314.17 g/mol
LogP2.09
Rot. Bonds1

About (3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 70849566) has the molecular formula C12H15IN2 and a molecular weight of 314.17 g/mol. Its IUPAC name is (3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID70849566
Molecular FormulaC12H15IN2
Molecular Weight314.17 g/mol
Exact Mass314.03
IUPAC Name(3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESIc1ccc(N2CC[C@@H]3CNC[C@@H]32)cc1
InChIInChI=1S/C12H15IN2/c13-10-1-3-11(4-2-10)15-6-5-9-7-14-8-12(9)15/h1-4,9,12,14H,5-8H2/t9-,12+/m1/s1
InChIKeyRFVHMMOHMOCXBD-SKDRFNHKSA-N
XLogP2.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 70849566) is (3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is Ic1ccc(N2CC[C@@H]3CNC[C@@H]32)cc1.
What is the InChIKey of (3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is RFVHMMOHMOCXBD-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H15IN2/c13-10-1-3-11(4-2-10)15-6-5-9-7-14-8-12(9)15/h1-4,9,12,14H,5-8H2/t9-,12+/m1/s1.
What are the key properties of (3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 314.17 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(4-iodophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 70849566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).