(3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C12H13FIN3O2 — CID 66102230

IUPAC(3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=[N+]([O-])c1cc(I)c(F)cc1N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H13FIN3O2/c13-8-3-10(11(17(18)19)4-9(8)14)16-2-1-7-5-15-6-12(7)16/h3-4,7,12,15H,1-2,5-6H2/t7-,12+/m0/s1
InChIKeyFRGJFHDXGDRGSY-JVXZTZIISA-N
MW377.16 g/mol
LogP2.14
Rot. Bonds2

About (3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 66102230) has the molecular formula C12H13FIN3O2 and a molecular weight of 377.16 g/mol. Its IUPAC name is (3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID66102230
Molecular FormulaC12H13FIN3O2
Molecular Weight377.16 g/mol
Exact Mass377.00
IUPAC Name(3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=[N+]([O-])c1cc(I)c(F)cc1N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H13FIN3O2/c13-8-3-10(11(17(18)19)4-9(8)14)16-2-1-7-5-15-6-12(7)16/h3-4,7,12,15H,1-2,5-6H2/t7-,12+/m0/s1
InChIKeyFRGJFHDXGDRGSY-JVXZTZIISA-N
XLogP2.14
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.16
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 106493383
1-(5-fluoro-4-iodo-2-nitrophenyl)pyrrolidin-3-ol
CID 66101666
1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
CID 66086754
1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-amine
CID 66101647
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline
CID 43599189
1-(5-fluoro-4-iodo-2-nitrophenyl)-2,2-dimethylpiperazine
CID 66101263
(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 104839303
1-(5-fluoro-4-iodo-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 102959237
1-[(3-fluoro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681754
1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid
CID 66086940
4-(5-fluoro-4-iodo-2-nitrophenyl)morpholine-2-carboxylic acid
CID 66088671
7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 66088682

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 66102230) is (3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is O=[N+]([O-])c1cc(I)c(F)cc1N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is FRGJFHDXGDRGSY-JVXZTZIISA-N. The full InChI is InChI=1S/C12H13FIN3O2/c13-8-3-10(11(17(18)19)4-9(8)14)16-2-1-7-5-15-6-12(7)16/h3-4,7,12,15H,1-2,5-6H2/t7-,12+/m0/s1.
What are the key properties of (3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 377.16 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 66102230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).