3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione

C8H12N4O2 — CID 122583262

IUPAC3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)NC2(C)NC(=O)NC12
InChIInChI=1S/C8H12N4O2/c1-3-4-12-5-8(2,11-7(12)14)10-6(13)9-5/h3,5H,1,4H2,2H3,(H,11,14)(H2,9,10,13)
InChIKeyZCNWGYYNCVSVMC-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.45
Rot. Bonds2

About 3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione

3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 122583262) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID122583262
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)NC2(C)NC(=O)NC12
InChIInChI=1S/C8H12N4O2/c1-3-4-12-5-8(2,11-7(12)14)10-6(13)9-5/h3,5H,1,4H2,2H3,(H,11,14)(H2,9,10,13)
InChIKeyZCNWGYYNCVSVMC-UHFFFAOYSA-N
XLogP-0.45
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione (CID 122583262) is 3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione is C=CCN1C(=O)NC2(C)NC(=O)NC12.
What is the InChIKey of 3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is ZCNWGYYNCVSVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-3-4-12-5-8(2,11-7(12)14)10-6(13)9-5/h3,5H,1,4H2,2H3,(H,11,14)(H2,9,10,13).
What are the key properties of 3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione?
3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 196.21 g/mol, XLogP of -0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-6-prop-2-enyl-1,3,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 122583262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).