Theobromine (C7H8N4O2)

Looking for routes to theobromine? theobromine presents a C7 framework, aromatic rings. Use the planner with prefilled SMILES, or copy Cn1cnc2c1c(=O)[nH]c(=O)n2C (CAS 83-67-0).

Target: Theobromine
CAS: 83-67-0
Formula: C7H8N4O2
Approx. MW: 180.17
SMILES: Cn1cnc2c1c(=O)[nH]c(=O)n2C
PubChem CID: 5429
Approx. carbons: C7

Theobromine structure

Properties

Molecular weight: 180.17

View on PubChem

Theobromine 1H / 13C NMR spectrum →

FAQ

What is the chemical formula of Theobromine?

Theobromine has molecular formula C7H8N4O2. Molecular weight about 180.17 g·mol⁻¹.

What is the CAS number of Theobromine?

The CAS Registry Number for Theobromine is 83-67-0.

Run AI retrosynthesis for Theobromine Target catalog AI tools overview

One click loads Theobromine into ChemicalTool Reaction for route exploration.

Related targets

Similar compounds

(Trifluoromethoxy)benzene 1-(Dichloromethyl)-4-fluorobenzene 1-Chloro-4-(trifluoromethoxy)benzene 1-Iodo-4-(trifluoromethoxy)benzene 2-Ethoxypyridine 2-Methylbenzotriazole

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References & tools

ChemicalTool Reaction — AI retrosynthesis with optional library evidence.
PubChem — compound identifiers and structure depictions (NIH/NCBI).
Related: AiZynthFinder / synthesis planning literature for computer-aided retrosynthesis.