[amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide

C5H7N11O9 — CID 139255651

IUPAC[amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide
SMILESNC(=[NH2+])NC(N)=O.O=[N+]([O-])[N-]c1nc(O[N+](=O)[O-])nc(O[N+](=O)[O-])n1
InChIInChI=1S/C3N7O8.C2H6N4O/c11-8(12)7-1-4-2(17-9(13)14)6-3(5-1)18-10(15)16;3-1(4)6-2(5)7/h;(H6,3,4,5,6,7)/q-1;/p+1
InChIKeyQKANGQPBENLPEA-UHFFFAOYSA-O
MW365.18 g/mol
LogP-4.06
Rot. Bonds6

About [amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide

[amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide (PubChem CID 139255651) has the molecular formula C5H7N11O9 and a molecular weight of 365.18 g/mol. Its IUPAC name is [amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide.

Molecular Properties

Compound Name[amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide
PubChem CID139255651
Molecular FormulaC5H7N11O9
Molecular Weight365.18 g/mol
Exact Mass365.04
IUPAC Name[amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide
SMILESNC(=[NH2+])NC(N)=O.O=[N+]([O-])[N-]c1nc(O[N+](=O)[O-])nc(O[N+](=O)[O-])n1
InChIInChI=1S/C3N7O8.C2H6N4O/c11-8(12)7-1-4-2(17-9(13)14)6-3(5-1)18-10(15)16;3-1(4)6-2(5)7/h;(H6,3,4,5,6,7)/q-1;/p+1
InChIKeyQKANGQPBENLPEA-UHFFFAOYSA-O
XLogP-4.06
TPSA307.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.18
LogP ≤ 5-4.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 [amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide?
The IUPAC name of [amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide (CID 139255651) is [amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide.
What is the SMILES notation for [amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide?
The canonical SMILES for [amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide is NC(=[NH2+])NC(N)=O.O=[N+]([O-])[N-]c1nc(O[N+](=O)[O-])nc(O[N+](=O)[O-])n1.
What is the InChIKey of [amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide?
The InChIKey is QKANGQPBENLPEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C3N7O8.C2H6N4O/c11-8(12)7-1-4-2(17-9(13)14)6-3(5-1)18-10(15)16;3-1(4)6-2(5)7/h;(H6,3,4,5,6,7)/q-1;/p+1.
What are the key properties of [amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide?
[amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide has a molecular weight of 365.18 g/mol, XLogP of -4.06, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(carbamoylamino)methylidene]azanium;(4,6-dinitrooxy-1,3,5-triazin-2-yl)-nitroazanide is sourced from PubChem (CID 139255651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).