3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

C16H22N4O2 — CID 122582884

IUPAC3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)C2(CC=C)C1NC(=O)N2CC=C
InChIInChI=1S/C16H22N4O2/c1-5-9-16-13(17-14(21)19(16)11-7-3)18(10-6-2)15(22)20(16)12-8-4/h5-8,13H,1-4,9-12H2,(H,17,21)
InChIKeyCIXJYLUVWWVWBN-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.91
Rot. Bonds8

About 3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 122582884) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID122582884
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)C2(CC=C)C1NC(=O)N2CC=C
InChIInChI=1S/C16H22N4O2/c1-5-9-16-13(17-14(21)19(16)11-7-3)18(10-6-2)15(22)20(16)12-8-4/h5-8,13H,1-4,9-12H2,(H,17,21)
InChIKeyCIXJYLUVWWVWBN-UHFFFAOYSA-N
XLogP1.91
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 122582884) is 3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is C=CCN1C(=O)N(CC=C)C2(CC=C)C1NC(=O)N2CC=C.
What is the InChIKey of 3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is CIXJYLUVWWVWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-5-9-16-13(17-14(21)19(16)11-7-3)18(10-6-2)15(22)20(16)12-8-4/h5-8,13H,1-4,9-12H2,(H,17,21).
What are the key properties of 3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 302.38 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,6-tetrakis(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 122582884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).