5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine

C7H11N9O8 — CID 175942996

IUPAC5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine
SMILESNN=C(N)NN.Nc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]
InChIInChI=1S/C6H4N4O8.CH7N5/c7-1-2(8(13)14)5(11)4(10(17)18)6(12)3(1)9(15)16;2-1(5-3)6-4/h11-12H,7H2;3-4H2,(H3,2,5,6)
InChIKeySLYDAUPFKXEBAK-UHFFFAOYSA-N
MW349.22 g/mol
LogP-1.96
Rot. Bonds3

About 5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine

5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine (PubChem CID 175942996) has the molecular formula C7H11N9O8 and a molecular weight of 349.22 g/mol. Its IUPAC name is 5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine.

Molecular Properties

Compound Name5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine
PubChem CID175942996
Molecular FormulaC7H11N9O8
Molecular Weight349.22 g/mol
Exact Mass349.07
IUPAC Name5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine
SMILESNN=C(N)NN.Nc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]
InChIInChI=1S/C6H4N4O8.CH7N5/c7-1-2(8(13)14)5(11)4(10(17)18)6(12)3(1)9(15)16;2-1(5-3)6-4/h11-12H,7H2;3-4H2,(H3,2,5,6)
InChIKeySLYDAUPFKXEBAK-UHFFFAOYSA-N
XLogP-1.96
TPSA298.35 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500349.22
LogP ≤ 5-1.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetranitrobenzene-1,4-diamine
CID 14921108
4-[(4-amino-2,3,5,6-tetranitrophenyl)diazenyl]-2,3,5,6-tetranitroaniline
CID 90990770
5-fluoro-2,4,6-trinitrobenzene-1,3-diol;hydroxylamine
CID 175487013
1,3-diaminourea;nitric acid;zinc
CID 175035338
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
nitric acid;1,1,2-triaminoguanidine
CID 87083065
5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol
CID 172676316
λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701
1,1,2-triaminoguanidine;2,4,6-trinitrophenol
CID 18779368
1-amino-2-[(4-methylphenyl)methyl]guanidine;nitric acid
CID 23618037
2-amino-6-bromo-4-fluoro-3-nitrophenol
CID 90409818
2-hydroxy-3-nitrobenzohydrazide
CID 11367606

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine?
The IUPAC name of 5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine (CID 175942996) is 5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine.
What is the SMILES notation for 5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine?
The canonical SMILES for 5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine is NN=C(N)NN.Nc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-].
What is the InChIKey of 5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine?
The InChIKey is SLYDAUPFKXEBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O8.CH7N5/c7-1-2(8(13)14)5(11)4(10(17)18)6(12)3(1)9(15)16;2-1(5-3)6-4/h11-12H,7H2;3-4H2,(H3,2,5,6).
What are the key properties of 5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine?
5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine has a molecular weight of 349.22 g/mol, XLogP of -1.96, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4,6-trinitrobenzene-1,3-diol;1,2-diaminoguanidine is sourced from PubChem (CID 175942996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).