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Molecule record

theophylline

C7H8N4O2

180.16 g/mol

2D structure for theophylline

Molecular properties

Formula
C7H8N4O2
Molar mass
180.16 g·mol−1
Exact mass
180.0647 Da
6
1
3
69.30 Ų
0 (PubChem computed XLogP3-AA descriptor)
CAS
58-55-9
PubChem CID
2153

Interactions

Polarity
Often polar; exact polarity depends on size, substitution, and ionization state.
Acid-base behavior
Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
Intermolecular forces
Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.

Functional groups

Amide
Amine
Aromatic ring
Phenol

Physical properties

PropertyValueConditionsSource
Logp0PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1,3-Dimethylxanthine
  • 58-55-9
  • Acet-theocin
  • Armophylline
  • Elixophyllin
  • Elixophylline
  • Lanophyllin
  • Liquophylline
Show all 23 synonyms
  • Nuelin
  • Optiphyllin
  • Parkophyllin
  • Pseudotheophylline
  • Respbid
  • Slo-bid
  • Slo-phyllin
  • Solosin
  • Theo-dur
  • Theocin
  • Theofol
  • Theograd
  • Theolair
  • Theophyllin
  • Theophylline anhydrous

Structure identifiers

Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)NC=N2
Isomeric SMILES
CN1C2=C(C(=O)N(C1=O)C)NC=N2
InChI
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKey
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PubChem CID
2153

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

Peak assignments

3350 cm−1broad O-H (simulated)
1660 cm−1amide C=O (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for theophylline; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for theophylline; not experimental data.

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record
theophylline - Formula, Structure, Properties, IR and spectroscopy data | ChemArche