1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione

C4H6N4O2 — CID 23626358

IUPAC1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione
SMILESO=[13C]1NC2N[13C](=O)NC2N1
InChIInChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/i3+1,4+1
InChIKeyVPVSTMAPERLKKM-CQDYUVAPSA-N
MW144.10 g/mol
LogP-1.74
Rot. Bonds

About 1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione

1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione (PubChem CID 23626358) has the molecular formula C4H6N4O2 and a molecular weight of 144.10 g/mol. Its IUPAC name is 1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione.

Molecular Properties

Compound Name1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione
PubChem CID23626358
Molecular FormulaC4H6N4O2
Molecular Weight144.10 g/mol
Exact Mass144.06
IUPAC Name1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione
SMILESO=[13C]1NC2N[13C](=O)NC2N1
InChIInChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/i3+1,4+1
InChIKeyVPVSTMAPERLKKM-CQDYUVAPSA-N
XLogP-1.74
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.10
LogP ≤ 5-1.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione with MolForge

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Related Compounds

5-sulfanylidene-1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazol-2-one
CID 2771907
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CID 15773209
(4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione
CID 24884185
2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one
CID 15040712
5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one
CID 3151193
(5S,6S)-5,6-dimethylpiperazine-2,3-dione
CID 162361681
2-oxoimidazolidine-4,5-dicarboxylic acid
CID 19082391
(NZ)-N-[(4aS,7aS)-6-oxo-2,4,4a,5,7,7a-hexahydro-1H-imidazo[4,5-e][1,2,4]triazin-3-ylidene]nitramide
CID 135938772
8-hydroxy-3,4,5,7,8,9-hexahydropurine-2,6-dione
CID 75275021
diaziridin-3-one
CID 18008550
4-iodo-5-methylimidazolidin-2-one
CID 147926542
4,6-dichloro-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 18317102

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione?
The IUPAC name of 1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione (CID 23626358) is 1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione.
What is the SMILES notation for 1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione?
The canonical SMILES for 1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione is O=[13C]1NC2N[13C](=O)NC2N1.
What is the InChIKey of 1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione?
The InChIKey is VPVSTMAPERLKKM-CQDYUVAPSA-N. The full InChI is InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/i3+1,4+1.
What are the key properties of 1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione?
1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione has a molecular weight of 144.10 g/mol, XLogP of -1.74, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione is sourced from PubChem (CID 23626358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).