2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium

C6N10O16 — CID 137208989

IUPAC2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium
SMILESO=[N+]([O-])C(c1no[n+]([O-])c1-c1c(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])no[n+]1[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6N10O16/c17-9-1(3(7-31-9)5(11(19)20,12(21)22)13(23)24)2-4(8-32-10(2)18)6(14(25)26,15(27)28)16(29)30
InChIKeyKMDPOXOUDUNYTM-UHFFFAOYSA-N
MW468.12 g/mol
LogP-3.52
Rot. Bonds9

About 2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium

2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium (PubChem CID 137208989) has the molecular formula C6N10O16 and a molecular weight of 468.12 g/mol. Its IUPAC name is 2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium
PubChem CID137208989
Molecular FormulaC6N10O16
Molecular Weight468.12 g/mol
Exact Mass467.95
IUPAC Name2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium
SMILESO=[N+]([O-])C(c1no[n+]([O-])c1-c1c(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])no[n+]1[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6N10O16/c17-9-1(3(7-31-9)5(11(19)20,12(21)22)13(23)24)2-4(8-32-10(2)18)6(14(25)26,15(27)28)16(29)30
InChIKeyKMDPOXOUDUNYTM-UHFFFAOYSA-N
XLogP-3.52
TPSA364.78 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.12
LogP ≤ 5-3.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium?
The IUPAC name of 2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium (CID 137208989) is 2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium is O=[N+]([O-])C(c1no[n+]([O-])c1-c1c(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])no[n+]1[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium?
The InChIKey is KMDPOXOUDUNYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6N10O16/c17-9-1(3(7-31-9)5(11(19)20,12(21)22)13(23)24)2-4(8-32-10(2)18)6(14(25)26,15(27)28)16(29)30.
What are the key properties of 2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium?
2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium has a molecular weight of 468.12 g/mol, XLogP of -3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-3-[2-oxido-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium-3-yl]-4-(trinitromethyl)-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 137208989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).