4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione

C13H13IN2O3 — CID 66061810

IUPAC4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1CC(=O)c1ccc(I)cc1
InChIInChI=1S/C13H13IN2O3/c1-8-13(19)15-12(18)7-16(8)6-11(17)9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H,15,18,19)
InChIKeyFDZIACZNAVAQCI-UHFFFAOYSA-N
MW372.16 g/mol
LogP0.82
Rot. Bonds3

About 4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione

4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione (PubChem CID 66061810) has the molecular formula C13H13IN2O3 and a molecular weight of 372.16 g/mol. Its IUPAC name is 4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione
PubChem CID66061810
Molecular FormulaC13H13IN2O3
Molecular Weight372.16 g/mol
Exact Mass372.00
IUPAC Name4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1CC(=O)c1ccc(I)cc1
InChIInChI=1S/C13H13IN2O3/c1-8-13(19)15-12(18)7-16(8)6-11(17)9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H,15,18,19)
InChIKeyFDZIACZNAVAQCI-UHFFFAOYSA-N
XLogP0.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione (CID 66061810) is 4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1CC(=O)c1ccc(I)cc1.
What is the InChIKey of 4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione?
The InChIKey is FDZIACZNAVAQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O3/c1-8-13(19)15-12(18)7-16(8)6-11(17)9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H,15,18,19).
What are the key properties of 4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione?
4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione has a molecular weight of 372.16 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).