4,5,6-trinitrobenzene-1,2,3-triamine

C6H6N6O6 — CID 6455494

IUPAC4,5,6-trinitrobenzene-1,2,3-triamine
SMILESNc1c(N)c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1N
InChIInChI=1S/C6H6N6O6/c7-1-2(8)4(10(13)14)6(12(17)18)5(3(1)9)11(15)16/h7-9H2
InChIKeyMKWKGRNINWTHMC-UHFFFAOYSA-N
MW258.15 g/mol
LogP0.16
Rot. Bonds3

About 4,5,6-trinitrobenzene-1,2,3-triamine

4,5,6-trinitrobenzene-1,2,3-triamine (PubChem CID 6455494) has the molecular formula C6H6N6O6 and a molecular weight of 258.15 g/mol. Its IUPAC name is 4,5,6-trinitrobenzene-1,2,3-triamine.

Molecular Properties

Compound Name4,5,6-trinitrobenzene-1,2,3-triamine
PubChem CID6455494
Molecular FormulaC6H6N6O6
Molecular Weight258.15 g/mol
Exact Mass258.03
IUPAC Name4,5,6-trinitrobenzene-1,2,3-triamine
SMILESNc1c(N)c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1N
InChIInChI=1S/C6H6N6O6/c7-1-2(8)4(10(13)14)6(12(17)18)5(3(1)9)11(15)16/h7-9H2
InChIKeyMKWKGRNINWTHMC-UHFFFAOYSA-N
XLogP0.16
TPSA207.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 4,5,6-trinitrobenzene-1,2,3-triamine?
The IUPAC name of 4,5,6-trinitrobenzene-1,2,3-triamine (CID 6455494) is 4,5,6-trinitrobenzene-1,2,3-triamine.
What is the SMILES notation for 4,5,6-trinitrobenzene-1,2,3-triamine?
The canonical SMILES for 4,5,6-trinitrobenzene-1,2,3-triamine is Nc1c(N)c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1N.
What is the InChIKey of 4,5,6-trinitrobenzene-1,2,3-triamine?
The InChIKey is MKWKGRNINWTHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O6/c7-1-2(8)4(10(13)14)6(12(17)18)5(3(1)9)11(15)16/h7-9H2.
What are the key properties of 4,5,6-trinitrobenzene-1,2,3-triamine?
4,5,6-trinitrobenzene-1,2,3-triamine has a molecular weight of 258.15 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trinitrobenzene-1,2,3-triamine is sourced from PubChem (CID 6455494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).