2-methyl-1,3,5-trinitrobenzene

C7H5N3O6 — CID 8376

IUPAC2-methyl-1,3,5-trinitrobenzene
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
InChIKeySPSSULHKWOKEEL-UHFFFAOYSA-N
MW227.13 g/mol
LogP1.72
Rot. Bonds3

About 2-methyl-1,3,5-trinitrobenzene

2-methyl-1,3,5-trinitrobenzene (PubChem CID 8376) has the molecular formula C7H5N3O6 and a molecular weight of 227.13 g/mol. Its IUPAC name is 2-methyl-1,3,5-trinitrobenzene.

Molecular Properties

Compound Name2-methyl-1,3,5-trinitrobenzene
PubChem CID8376
Molecular FormulaC7H5N3O6
Molecular Weight227.13 g/mol
Exact Mass227.02
IUPAC Name2-methyl-1,3,5-trinitrobenzene
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
InChIKeySPSSULHKWOKEEL-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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Related Compounds

2-Nitrotoluene
CID 6944
2-Amino-4,6-Dinitrotoluene
CID 37182
3-Nitrotoluene
CID 7422
1,3-Dinitrobenzene
CID 7452
4-Nitrotoluene
CID 7473
2,6-Dinitrotoluene
CID 11813
4-Amino-2,6-Dinitrotoluene
CID 29574
2,4-Dinitrotoluene
CID 8461
2-Methyl-5-Nitroaniline
CID 7444
2,3-Dinitrotoluene
CID 11761
1,3,5-Trinitrobenzene
CID 7434
3,4-Dinitrotoluene
CID 11883

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,5-trinitrobenzene?
The IUPAC name of 2-methyl-1,3,5-trinitrobenzene (CID 8376) is 2-methyl-1,3,5-trinitrobenzene.
What is the SMILES notation for 2-methyl-1,3,5-trinitrobenzene?
The canonical SMILES for 2-methyl-1,3,5-trinitrobenzene is Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1,3,5-trinitrobenzene?
The InChIKey is SPSSULHKWOKEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3.
What are the key properties of 2-methyl-1,3,5-trinitrobenzene?
2-methyl-1,3,5-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 2-methyl-1,3,5-trinitrobenzene is sourced from PubChem (CID 8376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).