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

C12H11BrN2O2 — CID 62886037

IUPAC1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(Cc2ccc(Br)cc2)c(=O)c1=O
InChIInChI=1S/C12H11BrN2O2/c1-14-6-7-15(12(17)11(14)16)8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3
InChIKeyLHZKVINRJAKEJU-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.36
Rot. Bonds2

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

1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione (PubChem CID 62886037) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione
PubChem CID62886037
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(Cc2ccc(Br)cc2)c(=O)c1=O
InChIInChI=1S/C12H11BrN2O2/c1-14-6-7-15(12(17)11(14)16)8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3
InChIKeyLHZKVINRJAKEJU-UHFFFAOYSA-N
XLogP1.36
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione (CID 62886037) is 1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione is Cn1ccn(Cc2ccc(Br)cc2)c(=O)c1=O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione?
The InChIKey is LHZKVINRJAKEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-14-6-7-15(12(17)11(14)16)8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione?
1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione has a molecular weight of 295.14 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 62886037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).