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

C13H11BrN2O3 — CID 62928036

IUPAC1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CC(=O)c2ccccc2Br)c(=O)c1=O
InChIInChI=1S/C13H11BrN2O3/c1-15-6-7-16(13(19)12(15)18)8-11(17)9-4-2-3-5-10(9)14/h2-7H,8H2,1H3
InChIKeyPUENTVFIXMJSAX-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.19
Rot. Bonds3

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

1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione (PubChem CID 62928036) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
PubChem CID62928036
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CC(=O)c2ccccc2Br)c(=O)c1=O
InChIInChI=1S/C13H11BrN2O3/c1-15-6-7-16(13(19)12(15)18)8-11(17)9-4-2-3-5-10(9)14/h2-7H,8H2,1H3
InChIKeyPUENTVFIXMJSAX-UHFFFAOYSA-N
XLogP1.19
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.19
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-(2-bromophenyl)-2-oxoethyl]-3-methylimidazol-2-one
CID 80581218
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
CID 62927698
1-[2-(2-bromophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one
CID 80581316
3-[2-(2-bromophenyl)-2-oxoethyl]-1,3-thiazol-2-one
CID 63312655
1-[2-(2-bromophenyl)-2-oxoethyl]-3-cyclopropylimidazol-2-one
CID 80581514
1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
CID 62929086
1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
CID 55156628
1-[2-(2-bromophenyl)-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 60708838
1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
CID 62928037
1-[2-(2-bromoanilino)ethyl]-4-methylpyrazine-2,3-dione
CID 55155667
1-[2-(4-ethoxyphenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
CID 62928915
1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529457

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione (CID 62928036) is 1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione is Cn1ccn(CC(=O)c2ccccc2Br)c(=O)c1=O.
What is the InChIKey of 1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The InChIKey is PUENTVFIXMJSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-15-6-7-16(13(19)12(15)18)8-11(17)9-4-2-3-5-10(9)14/h2-7H,8H2,1H3.
What are the key properties of 1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione has a molecular weight of 323.15 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 62928036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).