2,4,6-trinitrobenzene-1,3-diamine

C6H5N5O6 — CID 15396

IUPAC2,4,6-trinitrobenzene-1,3-diamine
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]
InChIInChI=1S/C6H5N5O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,7-8H2
InChIKeyFZAZPMLWYUKRAE-UHFFFAOYSA-N
MW243.13 g/mol
LogP0.58
Rot. Bonds3

About 2,4,6-trinitrobenzene-1,3-diamine

2,4,6-trinitrobenzene-1,3-diamine (PubChem CID 15396) has the molecular formula C6H5N5O6 and a molecular weight of 243.13 g/mol. Its IUPAC name is 2,4,6-trinitrobenzene-1,3-diamine.

Molecular Properties

Compound Name2,4,6-trinitrobenzene-1,3-diamine
PubChem CID15396
Molecular FormulaC6H5N5O6
Molecular Weight243.13 g/mol
Exact Mass243.02
IUPAC Name2,4,6-trinitrobenzene-1,3-diamine
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]
InChIInChI=1S/C6H5N5O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,7-8H2
InChIKeyFZAZPMLWYUKRAE-UHFFFAOYSA-N
XLogP0.58
TPSA181.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2,4,6-trinitrobenzene-1,3-diamine?
The IUPAC name of 2,4,6-trinitrobenzene-1,3-diamine (CID 15396) is 2,4,6-trinitrobenzene-1,3-diamine.
What is the SMILES notation for 2,4,6-trinitrobenzene-1,3-diamine?
The canonical SMILES for 2,4,6-trinitrobenzene-1,3-diamine is Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-].
What is the InChIKey of 2,4,6-trinitrobenzene-1,3-diamine?
The InChIKey is FZAZPMLWYUKRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,7-8H2.
What are the key properties of 2,4,6-trinitrobenzene-1,3-diamine?
2,4,6-trinitrobenzene-1,3-diamine has a molecular weight of 243.13 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitrobenzene-1,3-diamine is sourced from PubChem (CID 15396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).