2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one

C4H8N4O — CID 15040712

IUPAC2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one
SMILESO=C1NC2NCNC2N1
InChIInChI=1S/C4H8N4O/c9-4-7-2-3(8-4)6-1-5-2/h2-3,5-6H,1H2,(H2,7,8,9)
InChIKeyHOTFEAKTDZUNKT-UHFFFAOYSA-N
MW128.13 g/mol
LogP-1.90
Rot. Bonds

About 2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one

2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one (PubChem CID 15040712) has the molecular formula C4H8N4O and a molecular weight of 128.13 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one
PubChem CID15040712
Molecular FormulaC4H8N4O
Molecular Weight128.13 g/mol
Exact Mass128.07
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one
SMILESO=C1NC2NCNC2N1
InChIInChI=1S/C4H8N4O/c9-4-7-2-3(8-4)6-1-5-2/h2-3,5-6H,1H2,(H2,7,8,9)
InChIKeyHOTFEAKTDZUNKT-UHFFFAOYSA-N
XLogP-1.90
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one (CID 15040712) is 2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one is O=C1NC2NCNC2N1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one?
The InChIKey is HOTFEAKTDZUNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O/c9-4-7-2-3(8-4)6-1-5-2/h2-3,5-6H,1H2,(H2,7,8,9).
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one?
2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one has a molecular weight of 128.13 g/mol, XLogP of -1.90, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one is sourced from PubChem (CID 15040712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).