3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione

C13H18N4O2 — CID 122583251

IUPAC3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)C2C1NC(=O)N2CC=C
InChIInChI=1S/C13H18N4O2/c1-4-7-15-10-11(17(9-6-3)13(15)19)16(8-5-2)12(18)14-10/h4-6,10-11H,1-3,7-9H2,(H,14,18)
InChIKeyACUVRRPAJLEBQH-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.96
Rot. Bonds6

About 3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione

3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 122583251) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
PubChem CID122583251
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)C2C1NC(=O)N2CC=C
InChIInChI=1S/C13H18N4O2/c1-4-7-15-10-11(17(9-6-3)13(15)19)16(8-5-2)12(18)14-10/h4-6,10-11H,1-3,7-9H2,(H,14,18)
InChIKeyACUVRRPAJLEBQH-UHFFFAOYSA-N
XLogP0.96
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.96
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 3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione (CID 122583251) is 3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione is C=CCN1C(=O)N(CC=C)C2C1NC(=O)N2CC=C.
What is the InChIKey of 3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is ACUVRRPAJLEBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-4-7-15-10-11(17(9-6-3)13(15)19)16(8-5-2)12(18)14-10/h4-6,10-11H,1-3,7-9H2,(H,14,18).
What are the key properties of 3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 262.31 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-tris(prop-2-enyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 122583251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).