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

C13H11ClN2O3 — CID 62928037

IUPAC1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CC(=O)c2cccc(Cl)c2)c(=O)c1=O
InChIInChI=1S/C13H11ClN2O3/c1-15-5-6-16(13(19)12(15)18)8-11(17)9-3-2-4-10(14)7-9/h2-7H,8H2,1H3
InChIKeyWWLQOANIOVSREE-UHFFFAOYSA-N
MW278.69 g/mol
LogP1.08
Rot. Bonds3

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

1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione (PubChem CID 62928037) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
PubChem CID62928037
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CC(=O)c2cccc(Cl)c2)c(=O)c1=O
InChIInChI=1S/C13H11ClN2O3/c1-15-5-6-16(13(19)12(15)18)8-11(17)9-3-2-4-10(14)7-9/h2-7H,8H2,1H3
InChIKeyWWLQOANIOVSREE-UHFFFAOYSA-N
XLogP1.08
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-chlorophenyl)-2-oxoethyl]-3-ethylimidazol-2-one
CID 80580912
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 60623692
1-[2-(4-ethoxyphenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
CID 62928915
1-(3-chlorophenyl)-2-(5-methylindol-1-yl)ethanone
CID 63554610
1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
CID 62928036
1-(3-chlorophenyl)-2-(4-fluoroindol-1-yl)ethanone
CID 82791619
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918
methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate
CID 87649483
3-[2-(3-chlorophenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835871
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 62023455
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
CID 62927698

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione (CID 62928037) is 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione is Cn1ccn(CC(=O)c2cccc(Cl)c2)c(=O)c1=O.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The InChIKey is WWLQOANIOVSREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-15-5-6-16(13(19)12(15)18)8-11(17)9-3-2-4-10(14)7-9/h2-7H,8H2,1H3.
What are the key properties of 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione has a molecular weight of 278.69 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 62928037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).