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

C14H20N4O2 — CID 122583250

IUPAC3a-methyl-3,4,6-tris(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)C2(C)C1NC(=O)N2CC=C
InChIInChI=1S/C14H20N4O2/c1-5-8-16-11-14(4,18(10-7-3)13(16)20)17(9-6-2)12(19)15-11/h5-7,11H,1-3,8-10H2,4H3,(H,15,19)
InChIKeyREZAAHBFRWMIQY-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.35
Rot. Bonds6

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

3a-methyl-3,4,6-tris(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 122583250) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3a-methyl-3,4,6-tris(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3a-methyl-3,4,6-tris(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID122583250
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3a-methyl-3,4,6-tris(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)C2(C)C1NC(=O)N2CC=C
InChIInChI=1S/C14H20N4O2/c1-5-8-16-11-14(4,18(10-7-3)13(16)20)17(9-6-2)12(19)15-11/h5-7,11H,1-3,8-10H2,4H3,(H,15,19)
InChIKeyREZAAHBFRWMIQY-UHFFFAOYSA-N
XLogP1.35
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.35
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 3a-methyl-3,4,6-tris(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3a-methyl-3,4,6-tris(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 122583250) is 3a-methyl-3,4,6-tris(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3a-methyl-3,4,6-tris(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3a-methyl-3,4,6-tris(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is C=CCN1C(=O)N(CC=C)C2(C)C1NC(=O)N2CC=C.
What is the InChIKey of 3a-methyl-3,4,6-tris(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is REZAAHBFRWMIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-5-8-16-11-14(4,18(10-7-3)13(16)20)17(9-6-2)12(19)15-11/h5-7,11H,1-3,8-10H2,4H3,(H,15,19).
What are the key properties of 3a-methyl-3,4,6-tris(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
3a-methyl-3,4,6-tris(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 276.34 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-3,4,6-tris(prop-2-enyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 122583250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).