amino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide

C4H7N11O6 — CID 139255634

IUPACamino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide
SMILESN[NH+]=C(N)N.O=[N+]([O-])[N-]c1nc([N+](=O)[O-])nc([N+](=O)[O-])n1
InChIInChI=1S/C3N7O6.CH6N4/c11-8(12)2-4-1(7-10(15)16)5-3(6-2)9(13)14;2-1(3)5-4/h;4H2,(H4,2,3,5)/q-1;/p+1
InChIKeyXLIMPQMBWNZKER-UHFFFAOYSA-O
MW305.17 g/mol
LogP-3.90
Rot. Bonds4

About amino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide

amino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide (PubChem CID 139255634) has the molecular formula C4H7N11O6 and a molecular weight of 305.17 g/mol. Its IUPAC name is amino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide.

Molecular Properties

Compound Nameamino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide
PubChem CID139255634
Molecular FormulaC4H7N11O6
Molecular Weight305.17 g/mol
Exact Mass305.06
IUPAC Nameamino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide
SMILESN[NH+]=C(N)N.O=[N+]([O-])[N-]c1nc([N+](=O)[O-])nc([N+](=O)[O-])n1
InChIInChI=1S/C3N7O6.CH6N4/c11-8(12)2-4-1(7-10(15)16)5-3(6-2)9(13)14;2-1(3)5-4/h;4H2,(H4,2,3,5)/q-1;/p+1
InChIKeyXLIMPQMBWNZKER-UHFFFAOYSA-O
XLogP-3.90
TPSA274.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 5-3.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of amino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide?
The IUPAC name of amino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide (CID 139255634) is amino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide.
What is the SMILES notation for amino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide?
The canonical SMILES for amino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide is N[NH+]=C(N)N.O=[N+]([O-])[N-]c1nc([N+](=O)[O-])nc([N+](=O)[O-])n1.
What is the InChIKey of amino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide?
The InChIKey is XLIMPQMBWNZKER-UHFFFAOYSA-O. The full InChI is InChI=1S/C3N7O6.CH6N4/c11-8(12)2-4-1(7-10(15)16)5-3(6-2)9(13)14;2-1(3)5-4/h;4H2,(H4,2,3,5)/q-1;/p+1.
What are the key properties of amino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide?
amino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide has a molecular weight of 305.17 g/mol, XLogP of -3.90, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for amino(diaminomethylidene)azanium;(4,6-dinitro-1,3,5-triazin-2-yl)-nitroazanide is sourced from PubChem (CID 139255634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).