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Details

Stereochemistry ACHIRAL
Molecular Formula C8H9ClN4O2
Molecular Weight 228.636
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 8-CHLOROCAFFEINE

SMILES

CN1C(Cl)=NC2=C1C(=O)N(C)C(=O)N2C

InChI

InChIKey=HGKPGBJNNATDRR-UHFFFAOYSA-N
InChI=1S/C8H9ClN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3

HIDE SMILES / InChI

Molecular Formula C8H9ClN4O2
Molecular Weight 228.636
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

PubMed

Substance Class Chemical
Record UNII
297FVR09D5
Record Status Validated (UNII)
Record Version