1-methyl-2,4,5-trinitrobenzene

C7H5N3O6 — CID 11878

IUPAC1-methyl-2,4,5-trinitrobenzene
SMILESCc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3
InChIKeyFZJGZCSVWGKDAK-UHFFFAOYSA-N
MW227.13 g/mol
LogP1.72
Rot. Bonds3

About 1-methyl-2,4,5-trinitrobenzene

1-methyl-2,4,5-trinitrobenzene (PubChem CID 11878) has the molecular formula C7H5N3O6 and a molecular weight of 227.13 g/mol. Its IUPAC name is 1-methyl-2,4,5-trinitrobenzene.

Molecular Properties

Compound Name1-methyl-2,4,5-trinitrobenzene
PubChem CID11878
Molecular FormulaC7H5N3O6
Molecular Weight227.13 g/mol
Exact Mass227.02
IUPAC Name1-methyl-2,4,5-trinitrobenzene
SMILESCc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3
InChIKeyFZJGZCSVWGKDAK-UHFFFAOYSA-N
XLogP1.72
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 51.72
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-methyl-2,4,5-trinitrobenzene?
The IUPAC name of 1-methyl-2,4,5-trinitrobenzene (CID 11878) is 1-methyl-2,4,5-trinitrobenzene.
What is the SMILES notation for 1-methyl-2,4,5-trinitrobenzene?
The canonical SMILES for 1-methyl-2,4,5-trinitrobenzene is Cc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2,4,5-trinitrobenzene?
The InChIKey is FZJGZCSVWGKDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3.
What are the key properties of 1-methyl-2,4,5-trinitrobenzene?
1-methyl-2,4,5-trinitrobenzene has a molecular weight of 227.13 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4,5-trinitrobenzene is sourced from PubChem (CID 11878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).