4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione

C13H12ClIN2O3 — CID 103209286

IUPAC4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H12ClIN2O3/c1-13(2)12(20)16-10(18)6-17(13)11(19)7-3-4-9(15)8(14)5-7/h3-5H,6H2,1-2H3,(H,16,18,20)
InChIKeyUMQBJJADPNDNGB-UHFFFAOYSA-N
MW406.61 g/mol
LogP1.82
Rot. Bonds1

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

4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione (PubChem CID 103209286) has the molecular formula C13H12ClIN2O3 and a molecular weight of 406.61 g/mol. Its IUPAC name is 4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione
PubChem CID103209286
Molecular FormulaC13H12ClIN2O3
Molecular Weight406.61 g/mol
Exact Mass405.96
IUPAC Name4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H12ClIN2O3/c1-13(2)12(20)16-10(18)6-17(13)11(19)7-3-4-9(15)8(14)5-7/h3-5H,6H2,1-2H3,(H,16,18,20)
InChIKeyUMQBJJADPNDNGB-UHFFFAOYSA-N
XLogP1.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Z944
CID 44540045
Jnj-63533054
CID 2548547
3-Chloro-N-(3-quinuclidinyl)benzamide
CID 2802540
1-(3-Chlorobenzoyl)piperazine
CID 1074765
1-(2-Chloro-benzoyl)-piperazine
CID 2060585
N-(2-amino-2-oxoethyl)-4-chlorobenzamide
CID 350021
1-(4-Chlorobenzoyl)-4-methylpiperazine
CID 792974
4-(4-Methylbenzoyl)piperazine-2,6-dione
CID 576804
N-(2-Amino-2-oxoethyl)-3-chlorobenzamide
CID 676589
3-chloro-N-(2-methylpropyl)benzamide
CID 587374
1-(4-Chlorobenzoyl)piperazine
CID 4101484
N-Butyl-3-chlorobenzamide
CID 3552304

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione (CID 103209286) is 4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is UMQBJJADPNDNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN2O3/c1-13(2)12(20)16-10(18)6-17(13)11(19)7-3-4-9(15)8(14)5-7/h3-5H,6H2,1-2H3,(H,16,18,20).
What are the key properties of 4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 406.61 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 103209286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).