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Organic Chemistry

Reaction Predictor Calculator

Predict plausible organic products by matching reactant SMILES against a curated library of 200+ named reactions.

Run this calculator

Leave a nullable field blank to solve for it.

Optional named reaction hint (matches rule name or alias; case/punctuation-insensitive; fuzzy match if unique). If no match, the predictor runs normally.

Required reactant SMILES strings (at least one).

Optional reagent/solvent SMILES strings (peroxides, acids, etc.).

Maximum number of predictions to return (1–50, default 5).

When true, repeated rule/product combinations collapse to one entry.

Formula

This calculator uses the equation below. Use it as a quick reference when checking setup before solving.

Formula provided by solver endpoint.

Variable glossary

Reaction Name (reaction_name)

Optional named reaction hint (matches rule name or alias; case/punctuation-insensitive; fuzzy match if unique). If no match, the predictor runs normally.

Reactants (reactants)

Required reactant SMILES strings (at least one).

Reagents (reagents)

Optional reagent/solvent SMILES strings (peroxides, acids, etc.).

Max Matches (max_matches)

Maximum number of predictions to return (1–50, default 5).

Deduplicate (deduplicate)

When true, repeated rule/product combinations collapse to one entry.

Worked example

Try these sample values to validate the setup, then replace inputs with your own conditions.

  • reactants: ["CCO","BrBr"]
  • max_matches: 2

Frequently Asked Questions

What does the Reaction Predictor calculator solve?

It solves Reaction Predictor problems in organic chemistry using your provided inputs and computes unknown values when nullable fields are left blank.

Do I need to convert units before using this tool?

Use the unit toggles where available (for example K/C and L/mL). ChemGenius converts values to the calculator's base units automatically before solving.

Can I save this result in my workflow?

Yes. After computing a result, you can continue into ChemGenius workflows like protocol drafting or notes to keep your calculation context attached to downstream work.