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

C13H11Cl2IN2O3 — CID 66075733

IUPAC4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C13H11Cl2IN2O3/c1-13(2)12(21)17-9(19)5-18(13)11(20)7-3-6(14)4-8(15)10(7)16/h3-4H,5H2,1-2H3,(H,17,19,21)
InChIKeyURYLUVNBHZABRK-UHFFFAOYSA-N
MW441.05 g/mol
LogP2.48
Rot. Bonds1

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

4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66075733) has the molecular formula C13H11Cl2IN2O3 and a molecular weight of 441.05 g/mol. Its IUPAC name is 4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione
PubChem CID66075733
Molecular FormulaC13H11Cl2IN2O3
Molecular Weight441.05 g/mol
Exact Mass439.92
IUPAC Name4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C13H11Cl2IN2O3/c1-13(2)12(21)17-9(19)5-18(13)11(20)7-3-6(14)4-8(15)10(7)16/h3-4H,5H2,1-2H3,(H,17,19,21)
InChIKeyURYLUVNBHZABRK-UHFFFAOYSA-N
XLogP2.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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

3,5-Dichloro-N-(1,1-dimethyl-2-oxopropyl)benzamide
CID 3015486
Z944
CID 44540045
Jnj-63533054
CID 2548547
1-(3-Chlorobenzoyl)piperazine
CID 1074765
N-(2-Amino-2-oxoethyl)-3-chlorobenzamide
CID 676589
1-(3-Chlorobenzoyl)-4-methylpiperazine
CID 550876
2,4-dichloro-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]benzamide
CID 2468467
3-chloro-N-[2-oxo-2-(1-phenylethylamino)ethyl]benzamide
CID 4879329
3,5-Dichloro-N-{[(3S,4R)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl}benzamide
CID 16005860
3,5-Dichloro-N-[1-(3,3-dimethyl-butyl)-4-fluoro-piperidin-4-ylmethyl]-benzamide
CID 16006079
N-({1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl}methyl)-3,5-dichlorobenzamide
CID 25130556
2,4-dichloro-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 2128346

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione (CID 66075733) is 4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of 4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is URYLUVNBHZABRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2IN2O3/c1-13(2)12(21)17-9(19)5-18(13)11(20)7-3-6(14)4-8(15)10(7)16/h3-4H,5H2,1-2H3,(H,17,19,21).
What are the key properties of 4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 441.05 g/mol, XLogP of 2.48, 1 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)-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66075733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).