3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

C4H2N8O10 — CID 19612675

IUPAC3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESO=C1NC2N([N+](=O)[O-])C(=O)N([N+](=O)[O-])C2([N+](=O)[O-])N1[N+](=O)[O-]
InChIInChI=1S/C4H2N8O10/c13-2-5-1-4(9(15)16,7(2)11(19)20)8(12(21)22)3(14)6(1)10(17)18/h1H,(H,5,13)
InChIKeyGRNLCFHROQVCNL-UHFFFAOYSA-N
MW322.11 g/mol
LogP-2.42
Rot. Bonds4

About 3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 19612675) has the molecular formula C4H2N8O10 and a molecular weight of 322.11 g/mol. Its IUPAC name is 3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID19612675
Molecular FormulaC4H2N8O10
Molecular Weight322.11 g/mol
Exact Mass321.99
IUPAC Name3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESO=C1NC2N([N+](=O)[O-])C(=O)N([N+](=O)[O-])C2([N+](=O)[O-])N1[N+](=O)[O-]
InChIInChI=1S/C4H2N8O10/c13-2-5-1-4(9(15)16,7(2)11(19)20)8(12(21)22)3(14)6(1)10(17)18/h1H,(H,5,13)
InChIKeyGRNLCFHROQVCNL-UHFFFAOYSA-N
XLogP-2.42
TPSA228.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 5-2.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 19612675) is 3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is O=C1NC2N([N+](=O)[O-])C(=O)N([N+](=O)[O-])C2([N+](=O)[O-])N1[N+](=O)[O-].
What is the InChIKey of 3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is GRNLCFHROQVCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N8O10/c13-2-5-1-4(9(15)16,7(2)11(19)20)8(12(21)22)3(14)6(1)10(17)18/h1H,(H,5,13).
What are the key properties of 3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 322.11 g/mol, XLogP of -2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,6-tetranitro-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 19612675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).