4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione

C10H8IN3O4 — CID 106494572

IUPAC4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione
SMILESO=C1CN(c2ccc([N+](=O)[O-])c(I)c2)CC(=O)N1
InChIInChI=1S/C10H8IN3O4/c11-7-3-6(1-2-8(7)14(17)18)13-4-9(15)12-10(16)5-13/h1-3H,4-5H2,(H,12,15,16)
InChIKeyJWAWIKQFKNEGTG-UHFFFAOYSA-N
MW361.10 g/mol
LogP0.66
Rot. Bonds2

About 4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione

4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione (PubChem CID 106494572) has the molecular formula C10H8IN3O4 and a molecular weight of 361.10 g/mol. Its IUPAC name is 4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione
PubChem CID106494572
Molecular FormulaC10H8IN3O4
Molecular Weight361.10 g/mol
Exact Mass360.96
IUPAC Name4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione
SMILESO=C1CN(c2ccc([N+](=O)[O-])c(I)c2)CC(=O)N1
InChIInChI=1S/C10H8IN3O4/c11-7-3-6(1-2-8(7)14(17)18)13-4-9(15)12-10(16)5-13/h1-3H,4-5H2,(H,12,15,16)
InChIKeyJWAWIKQFKNEGTG-UHFFFAOYSA-N
XLogP0.66
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.10
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702
1-(3-iodo-4-nitrophenyl)-4-methylpiperidin-4-ol
CID 103761636
1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine
CID 47279827
7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 103739234
1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343726
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000
1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150517
4-ethyl-1-(3-iodo-4-nitrophenyl)azepane
CID 106494505
1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
CID 106493393
8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 106494482
4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione
CID 80748576

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione?
The IUPAC name of 4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione (CID 106494572) is 4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione?
The canonical SMILES for 4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione is O=C1CN(c2ccc([N+](=O)[O-])c(I)c2)CC(=O)N1.
What is the InChIKey of 4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione?
The InChIKey is JWAWIKQFKNEGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN3O4/c11-7-3-6(1-2-8(7)14(17)18)13-4-9(15)12-10(16)5-13/h1-3H,4-5H2,(H,12,15,16).
What are the key properties of 4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione?
4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione has a molecular weight of 361.10 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione is sourced from PubChem (CID 106494572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).