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

C6Cl3N3O6 — CID 17518

IUPAC1,3,5-trichloro-2,4,6-trinitrobenzene
SMILESO=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C6Cl3N3O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16
InChIKeyLZMONXBJUOXABQ-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.37
Rot. Bonds3

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

1,3,5-trichloro-2,4,6-trinitrobenzene (PubChem CID 17518) has the molecular formula C6Cl3N3O6 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1,3,5-trichloro-2,4,6-trinitrobenzene.

Molecular Properties

Compound Name1,3,5-trichloro-2,4,6-trinitrobenzene
PubChem CID17518
Molecular FormulaC6Cl3N3O6
Molecular Weight316.44 g/mol
Exact Mass314.89
IUPAC Name1,3,5-trichloro-2,4,6-trinitrobenzene
SMILESO=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C6Cl3N3O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16
InChIKeyLZMONXBJUOXABQ-UHFFFAOYSA-N
XLogP3.37
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.37
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-trichloro-2,4,6-trinitrobenzene?
The IUPAC name of 1,3,5-trichloro-2,4,6-trinitrobenzene (CID 17518) is 1,3,5-trichloro-2,4,6-trinitrobenzene.
What is the SMILES notation for 1,3,5-trichloro-2,4,6-trinitrobenzene?
The canonical SMILES for 1,3,5-trichloro-2,4,6-trinitrobenzene is O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 1,3,5-trichloro-2,4,6-trinitrobenzene?
The InChIKey is LZMONXBJUOXABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl3N3O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16.
What are the key properties of 1,3,5-trichloro-2,4,6-trinitrobenzene?
1,3,5-trichloro-2,4,6-trinitrobenzene has a molecular weight of 316.44 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trichloro-2,4,6-trinitrobenzene is sourced from PubChem (CID 17518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).