5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione

C12H11ClN2O2 — CID 166951493

IUPAC5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(CCc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C12H11ClN2O2/c13-9-3-1-2-8(6-9)4-5-10-7-14-11(16)12(17)15-10/h1-3,6-7H,4-5H2,(H,14,16)(H,15,17)
InChIKeyWNZIIPJUNJNGDD-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.50
Rot. Bonds3

About 5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione

5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166951493) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166951493
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(CCc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C12H11ClN2O2/c13-9-3-1-2-8(6-9)4-5-10-7-14-11(16)12(17)15-10/h1-3,6-7H,4-5H2,(H,14,16)(H,15,17)
InChIKeyWNZIIPJUNJNGDD-UHFFFAOYSA-N
XLogP1.50
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione (CID 166951493) is 5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione is O=c1[nH]cc(CCc2cccc(Cl)c2)[nH]c1=O.
What is the InChIKey of 5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is WNZIIPJUNJNGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c13-9-3-1-2-8(6-9)4-5-10-7-14-11(16)12(17)15-10/h1-3,6-7H,4-5H2,(H,14,16)(H,15,17).
What are the key properties of 5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione?
5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 250.69 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chlorophenyl)ethyl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166951493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).