1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid

C12H12IN3O4 — CID 107437539

IUPAC1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)Nc2ccccc2I)C(C(=O)O)CN1
InChIInChI=1S/C12H12IN3O4/c13-7-3-1-2-4-8(7)15-12(20)16-6-10(17)14-5-9(16)11(18)19/h1-4,9H,5-6H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyWFWUILHSYSLCCM-UHFFFAOYSA-N
MW389.15 g/mol
LogP0.71
Rot. Bonds2

About 1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid

1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107437539) has the molecular formula C12H12IN3O4 and a molecular weight of 389.15 g/mol. Its IUPAC name is 1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107437539
Molecular FormulaC12H12IN3O4
Molecular Weight389.15 g/mol
Exact Mass388.99
IUPAC Name1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)Nc2ccccc2I)C(C(=O)O)CN1
InChIInChI=1S/C12H12IN3O4/c13-7-3-1-2-4-8(7)15-12(20)16-6-10(17)14-5-9(16)11(18)19/h1-4,9H,5-6H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyWFWUILHSYSLCCM-UHFFFAOYSA-N
XLogP0.71
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.15
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid (CID 107437539) is 1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid is O=C1CN(C(=O)Nc2ccccc2I)C(C(=O)O)CN1.
What is the InChIKey of 1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is WFWUILHSYSLCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O4/c13-7-3-1-2-4-8(7)15-12(20)16-6-10(17)14-5-9(16)11(18)19/h1-4,9H,5-6H2,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 389.15 g/mol, XLogP of 0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107437539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).