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

C9H9N3O6 — CID 11771

IUPAC1,3,5-trimethyl-2,4,6-trinitrobenzene
SMILESCc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O6/c1-4-7(10(13)14)5(2)9(12(17)18)6(3)8(4)11(15)16/h1-3H3
InChIKeyYVJCXMCIFPUNDO-UHFFFAOYSA-N
MW255.19 g/mol
LogP2.34
Rot. Bonds3

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

1,3,5-trimethyl-2,4,6-trinitrobenzene (PubChem CID 11771) has the molecular formula C9H9N3O6 and a molecular weight of 255.19 g/mol. Its IUPAC name is 1,3,5-trimethyl-2,4,6-trinitrobenzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2,4,6-trinitrobenzene
PubChem CID11771
Molecular FormulaC9H9N3O6
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Name1,3,5-trimethyl-2,4,6-trinitrobenzene
SMILESCc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O6/c1-4-7(10(13)14)5(2)9(12(17)18)6(3)8(4)11(15)16/h1-3H3
InChIKeyYVJCXMCIFPUNDO-UHFFFAOYSA-N
XLogP2.34
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 52.34
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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Related Compounds

2,4,6-Trinitrotoluene
CID 8376
Musk Xylene
CID 62329
2,4-Dinitrotoluene
CID 8461
Musk tibetene
CID 67350
4-Nitro-m-xylene
CID 6991
2-Nitromesitylene
CID 69051
2,4,6-Trimethyl-3,5-dinitrophenylamine
CID 2306948
2,4,6-Trinitro-m-xylene
CID 69442
m-Xylene, 4,6-dinitro-
CID 12029
3-Nitro-2,6-xylidine
CID 95945
2,4-Dimethyl-5-nitroaniline
CID 228007
Tritonal
CID 62079

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2,4,6-trinitrobenzene?
The IUPAC name of 1,3,5-trimethyl-2,4,6-trinitrobenzene (CID 11771) is 1,3,5-trimethyl-2,4,6-trinitrobenzene.
What is the SMILES notation for 1,3,5-trimethyl-2,4,6-trinitrobenzene?
The canonical SMILES for 1,3,5-trimethyl-2,4,6-trinitrobenzene is Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-].
What is the InChIKey of 1,3,5-trimethyl-2,4,6-trinitrobenzene?
The InChIKey is YVJCXMCIFPUNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O6/c1-4-7(10(13)14)5(2)9(12(17)18)6(3)8(4)11(15)16/h1-3H3.
What are the key properties of 1,3,5-trimethyl-2,4,6-trinitrobenzene?
1,3,5-trimethyl-2,4,6-trinitrobenzene has a molecular weight of 255.19 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2,4,6-trinitrobenzene is sourced from PubChem (CID 11771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).