1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine

C15H20IN3O2 — CID 106493393

IUPAC1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
SMILESO=[N+]([O-])c1ccc(N2CCCC(C3CCCN3)C2)cc1I
InChIInChI=1S/C15H20IN3O2/c16-13-9-12(5-6-15(13)19(20)21)18-8-2-3-11(10-18)14-4-1-7-17-14/h5-6,9,11,14,17H,1-4,7-8,10H2
InChIKeyAUMZYZVIUMXBHY-UHFFFAOYSA-N
MW401.25 g/mol
LogP3.17
Rot. Bonds3

About 1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine

1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine (PubChem CID 106493393) has the molecular formula C15H20IN3O2 and a molecular weight of 401.25 g/mol. Its IUPAC name is 1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine.

Molecular Properties

Compound Name1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
PubChem CID106493393
Molecular FormulaC15H20IN3O2
Molecular Weight401.25 g/mol
Exact Mass401.06
IUPAC Name1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
SMILESO=[N+]([O-])c1ccc(N2CCCC(C3CCCN3)C2)cc1I
InChIInChI=1S/C15H20IN3O2/c16-13-9-12(5-6-15(13)19(20)21)18-8-2-3-11(10-18)14-4-1-7-17-14/h5-6,9,11,14,17H,1-4,7-8,10H2
InChIKeyAUMZYZVIUMXBHY-UHFFFAOYSA-N
XLogP3.17
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 53.17
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

1-(3-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
CID 60977775
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-nitroaniline
CID 106750014
6-(3-ethoxy-4-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683596
1-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000
4-ethyl-1-(3-iodo-4-nitrophenyl)azepane
CID 106494505
(4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683978
7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 103739234
(4aS,7aS)-6-(3-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683876
6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683457
(3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 106493383
3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867456

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine?
The IUPAC name of 1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine (CID 106493393) is 1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine.
What is the SMILES notation for 1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine?
The canonical SMILES for 1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine is O=[N+]([O-])c1ccc(N2CCCC(C3CCCN3)C2)cc1I.
What is the InChIKey of 1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine?
The InChIKey is AUMZYZVIUMXBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN3O2/c16-13-9-12(5-6-15(13)19(20)21)18-8-2-3-11(10-18)14-4-1-7-17-14/h5-6,9,11,14,17H,1-4,7-8,10H2.
What are the key properties of 1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine?
1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine has a molecular weight of 401.25 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine is sourced from PubChem (CID 106493393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).