methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate

C12H11BrN2O3 — CID 59417113

IUPACmethyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate
SMILESCOC(=O)C1=NCC(c2ccc(Br)cc2)NC1=O
InChIInChI=1S/C12H11BrN2O3/c1-18-12(17)10-11(16)15-9(6-14-10)7-2-4-8(13)5-3-7/h2-5,9H,6H2,1H3,(H,15,16)
InChIKeyXFFMXEIABYQKOP-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.23
Rot. Bonds2

About methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate

methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate (PubChem CID 59417113) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate
PubChem CID59417113
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Namemethyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate
SMILESCOC(=O)C1=NCC(c2ccc(Br)cc2)NC1=O
InChIInChI=1S/C12H11BrN2O3/c1-18-12(17)10-11(16)15-9(6-14-10)7-2-4-8(13)5-3-7/h2-5,9H,6H2,1H3,(H,15,16)
InChIKeyXFFMXEIABYQKOP-UHFFFAOYSA-N
XLogP1.23
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate?
The IUPAC name of methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate (CID 59417113) is methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate?
The canonical SMILES for methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate is COC(=O)C1=NCC(c2ccc(Br)cc2)NC1=O.
What is the InChIKey of methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate?
The InChIKey is XFFMXEIABYQKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-18-12(17)10-11(16)15-9(6-14-10)7-2-4-8(13)5-3-7/h2-5,9H,6H2,1H3,(H,15,16).
What are the key properties of methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate?
methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate has a molecular weight of 311.14 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate is sourced from PubChem (CID 59417113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).