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

C5H11N11O3 — CID 139255652

IUPAC[amino-(carbamoylamino)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide
SMILESNC(=[NH2+])NC(N)=O.Nc1nc(N)nc([N-][N+](=O)[O-])n1
InChIInChI=1S/C3H4N7O2.C2H6N4O/c4-1-6-2(5)8-3(7-1)9-10(11)12;3-1(4)6-2(5)7/h(H4-,4,5,6,7,8,9);(H6,3,4,5,6,7)/q-1;/p+1
InChIKeyWPXGVFGZVLJYSD-UHFFFAOYSA-O
MW273.22 g/mol
LogP-4.04
Rot. Bonds2

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

[amino-(carbamoylamino)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide (PubChem CID 139255652) has the molecular formula C5H11N11O3 and a molecular weight of 273.22 g/mol. Its IUPAC name is [amino-(carbamoylamino)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide.

Molecular Properties

Compound Name[amino-(carbamoylamino)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide
PubChem CID139255652
Molecular FormulaC5H11N11O3
Molecular Weight273.22 g/mol
Exact Mass273.10
IUPAC Name[amino-(carbamoylamino)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide
SMILESNC(=[NH2+])NC(N)=O.Nc1nc(N)nc([N-][N+](=O)[O-])n1
InChIInChI=1S/C3H4N7O2.C2H6N4O/c4-1-6-2(5)8-3(7-1)9-10(11)12;3-1(4)6-2(5)7/h(H4-,4,5,6,7,8,9);(H6,3,4,5,6,7)/q-1;/p+1
InChIKeyWPXGVFGZVLJYSD-UHFFFAOYSA-O
XLogP-4.04
TPSA254.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.22
LogP ≤ 5-4.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-diamino-1,3,5-triazin-2-yl)-nitroazanide?
The IUPAC name of [amino-(carbamoylamino)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide (CID 139255652) is [amino-(carbamoylamino)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide.
What is the SMILES notation for [amino-(carbamoylamino)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
The canonical SMILES for [amino-(carbamoylamino)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide is NC(=[NH2+])NC(N)=O.Nc1nc(N)nc([N-][N+](=O)[O-])n1.
What is the InChIKey of [amino-(carbamoylamino)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
The InChIKey is WPXGVFGZVLJYSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H4N7O2.C2H6N4O/c4-1-6-2(5)8-3(7-1)9-10(11)12;3-1(4)6-2(5)7/h(H4-,4,5,6,7,8,9);(H6,3,4,5,6,7)/q-1;/p+1.
What are the key properties of [amino-(carbamoylamino)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
[amino-(carbamoylamino)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide has a molecular weight of 273.22 g/mol, XLogP of -4.04, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(carbamoylamino)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide is sourced from PubChem (CID 139255652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).