3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione

C11H16N4O4 — CID 122582805

IUPAC3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESCC12NC(=O)N(CC3CO3)C1NC(=O)N2CC1CO1
InChIInChI=1S/C11H16N4O4/c1-11-8(12-9(16)15(11)3-7-5-19-7)14(10(17)13-11)2-6-4-18-6/h6-8H,2-5H2,1H3,(H,12,16)(H,13,17)
InChIKeyWSTDMLWWNVAXKX-UHFFFAOYSA-N
MW268.27 g/mol
LogP-1.12
Rot. Bonds4

About 3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione

3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 122582805) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
PubChem CID122582805
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESCC12NC(=O)N(CC3CO3)C1NC(=O)N2CC1CO1
InChIInChI=1S/C11H16N4O4/c1-11-8(12-9(16)15(11)3-7-5-19-7)14(10(17)13-11)2-6-4-18-6/h6-8H,2-5H2,1H3,(H,12,16)(H,13,17)
InChIKeyWSTDMLWWNVAXKX-UHFFFAOYSA-N
XLogP-1.12
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione (CID 122582805) is 3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione is CC12NC(=O)N(CC3CO3)C1NC(=O)N2CC1CO1.
What is the InChIKey of 3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is WSTDMLWWNVAXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-11-8(12-9(16)15(11)3-7-5-19-7)14(10(17)13-11)2-6-4-18-6/h6-8H,2-5H2,1H3,(H,12,16)(H,13,17).
What are the key properties of 3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 268.27 g/mol, XLogP of -1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-3,6-bis(oxiran-2-ylmethyl)-4,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 122582805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).