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

C15H22N4O2 — CID 122583271

IUPAC3a,6a-dimethyl-3,4,6-tris(prop-2-enyl)-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)C2(C)N(CC=C)C(=O)NC12C
InChIInChI=1S/C15H22N4O2/c1-6-9-17-12(20)16-14(4)15(17,5)19(11-8-3)13(21)18(14)10-7-2/h6-8H,1-3,9-11H2,4-5H3,(H,16,20)
InChIKeyMLLSWSRRXKIVCR-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.74
Rot. Bonds6

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

3a,6a-dimethyl-3,4,6-tris(prop-2-enyl)-1H-imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 122583271) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 3a,6a-dimethyl-3,4,6-tris(prop-2-enyl)-1H-imidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3a,6a-dimethyl-3,4,6-tris(prop-2-enyl)-1H-imidazo[4,5-d]imidazole-2,5-dione
PubChem CID122583271
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name3a,6a-dimethyl-3,4,6-tris(prop-2-enyl)-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)C2(C)N(CC=C)C(=O)NC12C
InChIInChI=1S/C15H22N4O2/c1-6-9-17-12(20)16-14(4)15(17,5)19(11-8-3)13(21)18(14)10-7-2/h6-8H,1-3,9-11H2,4-5H3,(H,16,20)
InChIKeyMLLSWSRRXKIVCR-UHFFFAOYSA-N
XLogP1.74
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3a,6a-dimethyl-2-methylidene-1,3,4,6-tetrakis(prop-2-enyl)imidazo[4,5-d]imidazol-5-one
CID 135126719
5,5-dimethyl-1-prop-2-enylimidazolidine-2,4-dione
CID 59116103
3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione
CID 122583244
4-ethenyl-4-methyl-1-prop-2-enylazetidin-2-one
CID 45088285
3,3-dimethyl-1-prop-2-enyl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 64902390
4,4-dimethyl-3-prop-2-enyl-1,3-oxazolidin-2-one
CID 71380521
5,5-dimethyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 3034733
1,3-bis(prop-2-enyl)-1,3-diazetidine-2,4-dione
CID 15620660
2-methyl-2-phenyl-3-prop-2-enyl-1H-quinazolin-4-one
CID 54779677
5,5-dimethyl-1-prop-2-enylpyrazolidin-3-one
CID 14812552
2-tert-butyl-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one
CID 54779575
4-imino-8,8-dimethyl-1-prop-2-enyl-1,3-diazaspiro[4.4]nonan-2-one
CID 138391195

Frequently Asked Questions

What is the IUPAC name of 3a,6a-dimethyl-3,4,6-tris(prop-2-enyl)-1H-imidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3a,6a-dimethyl-3,4,6-tris(prop-2-enyl)-1H-imidazo[4,5-d]imidazole-2,5-dione (CID 122583271) is 3a,6a-dimethyl-3,4,6-tris(prop-2-enyl)-1H-imidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3a,6a-dimethyl-3,4,6-tris(prop-2-enyl)-1H-imidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3a,6a-dimethyl-3,4,6-tris(prop-2-enyl)-1H-imidazo[4,5-d]imidazole-2,5-dione is C=CCN1C(=O)N(CC=C)C2(C)N(CC=C)C(=O)NC12C.
What is the InChIKey of 3a,6a-dimethyl-3,4,6-tris(prop-2-enyl)-1H-imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is MLLSWSRRXKIVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-6-9-17-12(20)16-14(4)15(17,5)19(11-8-3)13(21)18(14)10-7-2/h6-8H,1-3,9-11H2,4-5H3,(H,16,20).
What are the key properties of 3a,6a-dimethyl-3,4,6-tris(prop-2-enyl)-1H-imidazo[4,5-d]imidazole-2,5-dione?
3a,6a-dimethyl-3,4,6-tris(prop-2-enyl)-1H-imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 290.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6a-dimethyl-3,4,6-tris(prop-2-enyl)-1H-imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 122583271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).