4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione

C8H14N4O2 — CID 3146919

IUPAC4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESCCCCN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C8H14N4O2/c1-2-3-4-12-6-5(10-8(12)14)9-7(13)11-6/h5-6H,2-4H2,1H3,(H,10,14)(H2,9,11,13)
InChIKeyGRWZXGWXWJJTKH-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.22
Rot. Bonds3

About 4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione

4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 3146919) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
PubChem CID3146919
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESCCCCN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C8H14N4O2/c1-2-3-4-12-6-5(10-8(12)14)9-7(13)11-6/h5-6H,2-4H2,1H3,(H,10,14)(H2,9,11,13)
InChIKeyGRWZXGWXWJJTKH-UHFFFAOYSA-N
XLogP-0.22
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione (CID 3146919) is 4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione is CCCCN1C(=O)NC2NC(=O)NC21.
What is the InChIKey of 4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is GRWZXGWXWJJTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-2-3-4-12-6-5(10-8(12)14)9-7(13)11-6/h5-6H,2-4H2,1H3,(H,10,14)(H2,9,11,13).
What are the key properties of 4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 198.23 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 3146919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).