3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

C12H16N4O5 — CID 3146920

IUPAC3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCCN1C(=O)N(C(C)=O)C2C1N(C(C)=O)C(=O)N2C(C)=O
InChIInChI=1S/C12H16N4O5/c1-5-13-9-10(15(7(3)18)11(13)20)16(8(4)19)12(21)14(9)6(2)17/h9-10H,5H2,1-4H3
InChIKeyTZZJLROVIZDDJG-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.23
Rot. Bonds1

About 3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 3146920) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID3146920
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCCN1C(=O)N(C(C)=O)C2C1N(C(C)=O)C(=O)N2C(C)=O
InChIInChI=1S/C12H16N4O5/c1-5-13-9-10(15(7(3)18)11(13)20)16(8(4)19)12(21)14(9)6(2)17/h9-10H,5H2,1-4H3
InChIKeyTZZJLROVIZDDJG-UHFFFAOYSA-N
XLogP-0.23
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 3146920) is 3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is CCN1C(=O)N(C(C)=O)C2C1N(C(C)=O)C(=O)N2C(C)=O.
What is the InChIKey of 3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is TZZJLROVIZDDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-5-13-9-10(15(7(3)18)11(13)20)16(8(4)19)12(21)14(9)6(2)17/h9-10H,5H2,1-4H3.
What are the key properties of 3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 296.28 g/mol, XLogP of -0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-triacetyl-1-ethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 3146920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).