diaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide

C4H6N10O8 — CID 139255629

IUPACdiaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide
SMILESNC(N)=[NH2+].O=[N+]([O-])[N-]c1nc(O[N+](=O)[O-])nc(O[N+](=O)[O-])n1
InChIInChI=1S/C3N7O8.CH5N3/c11-8(12)7-1-4-2(17-9(13)14)6-3(5-1)18-10(15)16;2-1(3)4/h;(H5,2,3,4)/q-1;/p+1
InChIKeyICRBYBBODADNDT-UHFFFAOYSA-O
MW322.15 g/mol
LogP-3.77
Rot. Bonds6

About diaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide

diaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide (PubChem CID 139255629) has the molecular formula C4H6N10O8 and a molecular weight of 322.15 g/mol. Its IUPAC name is diaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide.

Molecular Properties

Compound Namediaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide
PubChem CID139255629
Molecular FormulaC4H6N10O8
Molecular Weight322.15 g/mol
Exact Mass322.04
IUPAC Namediaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide
SMILESNC(N)=[NH2+].O=[N+]([O-])[N-]c1nc(O[N+](=O)[O-])nc(O[N+](=O)[O-])n1
InChIInChI=1S/C3N7O8.CH5N3/c11-8(12)7-1-4-2(17-9(13)14)6-3(5-1)18-10(15)16;2-1(3)4/h;(H5,2,3,4)/q-1;/p+1
InChIKeyICRBYBBODADNDT-UHFFFAOYSA-O
XLogP-3.77
TPSA278.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.15
LogP ≤ 5-3.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 diaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide?
The IUPAC name of diaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide (CID 139255629) is diaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide.
What is the SMILES notation for diaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide?
The canonical SMILES for diaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide is NC(N)=[NH2+].O=[N+]([O-])[N-]c1nc(O[N+](=O)[O-])nc(O[N+](=O)[O-])n1.
What is the InChIKey of diaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide?
The InChIKey is ICRBYBBODADNDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C3N7O8.CH5N3/c11-8(12)7-1-4-2(17-9(13)14)6-3(5-1)18-10(15)16;2-1(3)4/h;(H5,2,3,4)/q-1;/p+1.
What are the key properties of diaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide?
diaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide has a molecular weight of 322.15 g/mol, XLogP of -3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylideneazanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide is sourced from PubChem (CID 139255629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).