1,3,5-trinitrobenzene

C6H3N3O6 — CID 7434

IUPAC1,3,5-trinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H
InChIKeyUATJOMSPNYCXIX-UHFFFAOYSA-N
MW213.11 g/mol
LogP1.41
Rot. Bonds3

About 1,3,5-trinitrobenzene

1,3,5-trinitrobenzene (PubChem CID 7434) has the molecular formula C6H3N3O6 and a molecular weight of 213.11 g/mol. Its IUPAC name is 1,3,5-trinitrobenzene.

Molecular Properties

Compound Name1,3,5-trinitrobenzene
PubChem CID7434
Molecular FormulaC6H3N3O6
Molecular Weight213.11 g/mol
Exact Mass213.00
IUPAC Name1,3,5-trinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H
InChIKeyUATJOMSPNYCXIX-UHFFFAOYSA-N
XLogP1.41
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1,3,5-trinitrobenzene?
The IUPAC name of 1,3,5-trinitrobenzene (CID 7434) is 1,3,5-trinitrobenzene.
What is the SMILES notation for 1,3,5-trinitrobenzene?
The canonical SMILES for 1,3,5-trinitrobenzene is O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1,3,5-trinitrobenzene?
The InChIKey is UATJOMSPNYCXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H.
What are the key properties of 1,3,5-trinitrobenzene?
1,3,5-trinitrobenzene has a molecular weight of 213.11 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trinitrobenzene is sourced from PubChem (CID 7434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).