4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione

C13H11Cl2IN2O3 — CID 66067941

IUPAC4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C13H11Cl2IN2O3/c1-2-9-12(20)17-10(19)5-18(9)13(21)7-3-6(14)4-8(15)11(7)16/h3-4,9H,2,5H2,1H3,(H,17,19,20)
InChIKeyPYGFDENUNZIDGX-UHFFFAOYSA-N
MW441.05 g/mol
LogP2.48
Rot. Bonds2

About 4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione

4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione (PubChem CID 66067941) has the molecular formula C13H11Cl2IN2O3 and a molecular weight of 441.05 g/mol. Its IUPAC name is 4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione
PubChem CID66067941
Molecular FormulaC13H11Cl2IN2O3
Molecular Weight441.05 g/mol
Exact Mass439.92
IUPAC Name4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C13H11Cl2IN2O3/c1-2-9-12(20)17-10(19)5-18(9)13(21)7-3-6(14)4-8(15)11(7)16/h3-4,9H,2,5H2,1H3,(H,17,19,20)
InChIKeyPYGFDENUNZIDGX-UHFFFAOYSA-N
XLogP2.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.05
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 107988303
4-(2,3-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069479
4-(4-amino-3,5-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 82813907
4-(2,6-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069654
4-(2,6-dichloropyridine-4-carbonyl)-3-ethylpiperazine-2,6-dione
CID 66068737
4-(2,4-dimethylbenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069864
4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66075733
3-ethyl-4-(5-fluoro-2-methylbenzoyl)piperazine-2,6-dione
CID 66068909
4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one
CID 63606222
4-(4,5-dibromothiophene-2-carbonyl)-3-ethylpiperazine-2,6-dione
CID 66068729
4-(4-amino-6-methylpyridine-3-carbonyl)-3-ethylpiperazine-2,6-dione
CID 81245392
3-ethyl-4-(2-hydrazinyl-5-methylbenzoyl)piperazine-2,6-dione
CID 66067067

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione (CID 66067941) is 4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of 4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione?
The InChIKey is PYGFDENUNZIDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2IN2O3/c1-2-9-12(20)17-10(19)5-18(9)13(21)7-3-6(14)4-8(15)11(7)16/h3-4,9H,2,5H2,1H3,(H,17,19,20).
What are the key properties of 4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione?
4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione has a molecular weight of 441.05 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66067941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).