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

C12H14IN3O2 — CID 106493383

IUPAC(3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=[N+]([O-])c1ccc(N2CC[C@H]3CNC[C@H]32)cc1I
InChIInChI=1S/C12H14IN3O2/c13-10-5-9(1-2-11(10)16(17)18)15-4-3-8-6-14-7-12(8)15/h1-2,5,8,12,14H,3-4,6-7H2/t8-,12+/m0/s1
InChIKeyUCZDIIRSKOAAHI-QPUJVOFHSA-N
MW359.17 g/mol
LogP2.00
Rot. Bonds2

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

(3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 106493383) has the molecular formula C12H14IN3O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is (3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID106493383
Molecular FormulaC12H14IN3O2
Molecular Weight359.17 g/mol
Exact Mass359.01
IUPAC Name(3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=[N+]([O-])c1ccc(N2CC[C@H]3CNC[C@H]32)cc1I
InChIInChI=1S/C12H14IN3O2/c13-10-5-9(1-2-11(10)16(17)18)15-4-3-8-6-14-7-12(8)15/h1-2,5,8,12,14H,3-4,6-7H2/t8-,12+/m0/s1
InChIKeyUCZDIIRSKOAAHI-QPUJVOFHSA-N
XLogP2.00
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.00
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-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 66102230
1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine
CID 114221419
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline
CID 43599189
1-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
CID 106493393
(3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43599267
7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 103739234
(3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43599149
(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 104839303
8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 106494482
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
(3aS,6aS)-1-(3-methyl-5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 62476035

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 106493383) is (3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is O=[N+]([O-])c1ccc(N2CC[C@H]3CNC[C@H]32)cc1I.
What is the InChIKey of (3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is UCZDIIRSKOAAHI-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H14IN3O2/c13-10-5-9(1-2-11(10)16(17)18)15-4-3-8-6-14-7-12(8)15/h1-2,5,8,12,14H,3-4,6-7H2/t8-,12+/m0/s1.
What are the key properties of (3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 359.17 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 106493383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).