Isocaffeine
C₈H₁₀N₄O₂·194.190 g/mol·CID 1326
IUPAC: 1,3,9-trimethylpurine-2,6-dione
Also known as: 519-32-4, 1,3,9-Trimethylxanthine, 1,3,9-trimethyl-3,9-dihydro-1H-purine-2,6-dione, 1,3,9-trimethylpurine-2,6-dione, 3,9-Dihydro-1,3,9-trimethyl-1H-purine-2,6-dione (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
194.190g/mol
Exact Mass
194.080376Da
Monoisotopic Mass
194.080376Da
XLogP
-0.1
Polar Surface Area
58.4Ų
Complexity
293
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
3
Rotatable Bonds
0
Heavy Atoms
14
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 194.2 g/mol
MW ≤ 500
✓ -0.1
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H302Harmful if swallowed
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3
Isomers8 compounds with formula C₈H₁₀N₄O₂
1,3,7-trimethylpurine-2,6-dione
CID 2519 · 194.2 g/mol
3-propyl-7H-purine-2,6-dione
CID 1676 · 194.2 g/mol
benzene-1,3-dicarbohydrazide
CID 72700 · 194.2 g/mol
N-methyl-N-[(4-nitrophenyl)diazenyl]methanamine
CID 81648 · 194.2 g/mol
2,4-dicyano-3-methylpentanediamide
CID 95498 · 194.2 g/mol
1,3,8-trimethyl-7H-purine-2,6-dione
CID 95030 · 194.2 g/mol
N-methyl-N-[(3-nitrophenyl)diazenyl]methanamine
CID 88426 · 194.2 g/mol
benzene-1,4-dicarbohydrazide
CID 67294 · 194.2 g/mol