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

C11H16N4O2 — CID 122583263

IUPAC3a-methyl-4,6-bis(prop-2-enyl)-3,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)C2(C)NC(=O)NC12
InChIInChI=1S/C11H16N4O2/c1-4-6-14-8-11(3,13-9(16)12-8)15(7-5-2)10(14)17/h4-5,8H,1-2,6-7H2,3H3,(H2,12,13,16)
InChIKeyHSPPXBZRNDKPBA-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.45
Rot. Bonds4

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

3a-methyl-4,6-bis(prop-2-enyl)-3,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 122583263) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3a-methyl-4,6-bis(prop-2-enyl)-3,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3a-methyl-4,6-bis(prop-2-enyl)-3,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
PubChem CID122583263
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name3a-methyl-4,6-bis(prop-2-enyl)-3,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)C2(C)NC(=O)NC12
InChIInChI=1S/C11H16N4O2/c1-4-6-14-8-11(3,13-9(16)12-8)15(7-5-2)10(14)17/h4-5,8H,1-2,6-7H2,3H3,(H2,12,13,16)
InChIKeyHSPPXBZRNDKPBA-UHFFFAOYSA-N
XLogP0.45
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
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-4,6-bis(prop-2-enyl)-3,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3a-methyl-4,6-bis(prop-2-enyl)-3,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione (CID 122583263) is 3a-methyl-4,6-bis(prop-2-enyl)-3,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3a-methyl-4,6-bis(prop-2-enyl)-3,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3a-methyl-4,6-bis(prop-2-enyl)-3,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione is C=CCN1C(=O)N(CC=C)C2(C)NC(=O)NC12.
What is the InChIKey of 3a-methyl-4,6-bis(prop-2-enyl)-3,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is HSPPXBZRNDKPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-4-6-14-8-11(3,13-9(16)12-8)15(7-5-2)10(14)17/h4-5,8H,1-2,6-7H2,3H3,(H2,12,13,16).
What are the key properties of 3a-methyl-4,6-bis(prop-2-enyl)-3,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
3a-methyl-4,6-bis(prop-2-enyl)-3,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 236.27 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-4,6-bis(prop-2-enyl)-3,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 122583263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).