Theobromine

C₇H₈N₄O₂ — CID 5429

About Theobromine

Theobromine (PubChem CID 5429) has the molecular formula C₇H₈N₄O₂ and a molecular weight of 180.17 g/mol. Its IUPAC name is 3,7-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: Theobromine
• PubChem CID: 5429
• Molecular Formula: C₇H₈N₄O₂
• Molecular Weight: 180.17 g/mol
• Exact Mass: 180.06
• IUPAC Name: 3,7-dimethylpurine-2,6-dione
• SMILES: Cn1cnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
• InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
• XLogP: -1.04
• TPSA: 72.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	180.17
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Theobromine?

The IUPAC name of Theobromine (CID 5429) is 3,7-dimethylpurine-2,6-dione.

What is the SMILES notation for Theobromine?

The canonical SMILES for Theobromine is Cn1cnc2c1c(=O)[nH]c(=O)n2C.

What is the InChIKey of Theobromine?

The InChIKey is YAPQBXQYLJRXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13).

What are the key properties of Theobromine?

Theobromine has a molecular weight of 180.17 g/mol, XLogP of -1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Theobromine is sourced from PubChem (CID 5429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5429 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2618 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.