1,1,2-triaminoguanidine;2,4,6-trinitrophenol

C7H11N9O7 — CID 18779368

IUPAC1,1,2-triaminoguanidine;2,4,6-trinitrophenol
SMILESN/N=C(\N)N(N)N.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.CH8N6/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;2-1(6-3)7(4)5/h1-2,10H;3-5H2,(H2,2,6)
InChIKeyWYQUSFHNALXJCF-UHFFFAOYSA-N
MW333.22 g/mol
LogP-1.66
Rot. Bonds3

About 1,1,2-triaminoguanidine;2,4,6-trinitrophenol

1,1,2-triaminoguanidine;2,4,6-trinitrophenol (PubChem CID 18779368) has the molecular formula C7H11N9O7 and a molecular weight of 333.22 g/mol. Its IUPAC name is 1,1,2-triaminoguanidine;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1,1,2-triaminoguanidine;2,4,6-trinitrophenol
PubChem CID18779368
Molecular FormulaC7H11N9O7
Molecular Weight333.22 g/mol
Exact Mass333.08
IUPAC Name1,1,2-triaminoguanidine;2,4,6-trinitrophenol
SMILESN/N=C(\N)N(N)N.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.CH8N6/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;2-1(6-3)7(4)5/h1-2,10H;3-5H2,(H2,2,6)
InChIKeyWYQUSFHNALXJCF-UHFFFAOYSA-N
XLogP-1.66
TPSA269.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.22
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-triaminoguanidine;2,4,6-trinitrophenol?
The IUPAC name of 1,1,2-triaminoguanidine;2,4,6-trinitrophenol (CID 18779368) is 1,1,2-triaminoguanidine;2,4,6-trinitrophenol.
What is the SMILES notation for 1,1,2-triaminoguanidine;2,4,6-trinitrophenol?
The canonical SMILES for 1,1,2-triaminoguanidine;2,4,6-trinitrophenol is N/N=C(\N)N(N)N.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1,1,2-triaminoguanidine;2,4,6-trinitrophenol?
The InChIKey is WYQUSFHNALXJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.CH8N6/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;2-1(6-3)7(4)5/h1-2,10H;3-5H2,(H2,2,6).
What are the key properties of 1,1,2-triaminoguanidine;2,4,6-trinitrophenol?
1,1,2-triaminoguanidine;2,4,6-trinitrophenol has a molecular weight of 333.22 g/mol, XLogP of -1.66, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-triaminoguanidine;2,4,6-trinitrophenol is sourced from PubChem (CID 18779368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).