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

C12H14IN3O2 — CID 66212613

IUPAC5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=[N+]([O-])c1cc(I)ccc1N1CC2CNCC2C1
InChIInChI=1S/C12H14IN3O2/c13-10-1-2-11(12(3-10)16(17)18)15-6-8-4-14-5-9(8)7-15/h1-3,8-9,14H,4-7H2
InChIKeyNMWQIRABDVOTBZ-UHFFFAOYSA-N
MW359.17 g/mol
LogP1.86
Rot. Bonds2

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

5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66212613) has the molecular formula C12H14IN3O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is 5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66212613
Molecular FormulaC12H14IN3O2
Molecular Weight359.17 g/mol
Exact Mass359.01
IUPAC Name5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=[N+]([O-])c1cc(I)ccc1N1CC2CNCC2C1
InChIInChI=1S/C12H14IN3O2/c13-10-1-2-11(12(3-10)16(17)18)15-6-8-4-14-5-9(8)7-15/h1-3,8-9,14H,4-7H2
InChIKeyNMWQIRABDVOTBZ-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-nitro-4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60915492
5-(5-chloro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115471898
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 60915733
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole
CID 60916144
3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol
CID 66080541
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline
CID 114042508
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline
CID 66211256
1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride
CID 120655860
3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine
CID 133274314
2-(4-iodo-2-nitrophenyl)-2,8-diazaspiro[5.5]undecane
CID 102850703
6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683457
5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115509777

Frequently Asked Questions

What is the IUPAC name of 5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66212613) is 5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is O=[N+]([O-])c1cc(I)ccc1N1CC2CNCC2C1.
What is the InChIKey of 5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is NMWQIRABDVOTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O2/c13-10-1-2-11(12(3-10)16(17)18)15-6-8-4-14-5-9(8)7-15/h1-3,8-9,14H,4-7H2.
What are the key properties of 5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 359.17 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66212613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).