1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione

C13H11IN2O3 — CID 55156628

IUPAC1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CC(=O)c2ccc(I)cc2)c(=O)c1=O
InChIInChI=1S/C13H11IN2O3/c1-15-6-7-16(13(19)12(15)18)8-11(17)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
InChIKeyNQMJEQJRBNXKRG-UHFFFAOYSA-N
MW370.15 g/mol
LogP1.03
Rot. Bonds3

About 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione

1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione (PubChem CID 55156628) has the molecular formula C13H11IN2O3 and a molecular weight of 370.15 g/mol. Its IUPAC name is 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
PubChem CID55156628
Molecular FormulaC13H11IN2O3
Molecular Weight370.15 g/mol
Exact Mass369.98
IUPAC Name1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CC(=O)c2ccc(I)cc2)c(=O)c1=O
InChIInChI=1S/C13H11IN2O3/c1-15-6-7-16(13(19)12(15)18)8-11(17)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
InChIKeyNQMJEQJRBNXKRG-UHFFFAOYSA-N
XLogP1.03
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione (CID 55156628) is 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione is Cn1ccn(CC(=O)c2ccc(I)cc2)c(=O)c1=O.
What is the InChIKey of 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The InChIKey is NQMJEQJRBNXKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O3/c1-15-6-7-16(13(19)12(15)18)8-11(17)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3.
What are the key properties of 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione has a molecular weight of 370.15 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 55156628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).