2-(2-methylpropyl)-1,3,5-trinitrobenzene

C10H11N3O6 — CID 91204309

IUPAC2-(2-methylpropyl)-1,3,5-trinitrobenzene
SMILESCC(C)Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O6/c1-6(2)3-8-9(12(16)17)4-7(11(14)15)5-10(8)13(18)19/h4-6H,3H2,1-2H3
InChIKeyMJFNRKNAAPRNCD-UHFFFAOYSA-N
MW269.21 g/mol
LogP2.61
Rot. Bonds5

About 2-(2-methylpropyl)-1,3,5-trinitrobenzene

2-(2-methylpropyl)-1,3,5-trinitrobenzene (PubChem CID 91204309) has the molecular formula C10H11N3O6 and a molecular weight of 269.21 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1,3,5-trinitrobenzene.

Molecular Properties

Compound Name2-(2-methylpropyl)-1,3,5-trinitrobenzene
PubChem CID91204309
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name2-(2-methylpropyl)-1,3,5-trinitrobenzene
SMILESCC(C)Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O6/c1-6(2)3-8-9(12(16)17)4-7(11(14)15)5-10(8)13(18)19/h4-6H,3H2,1-2H3
InChIKeyMJFNRKNAAPRNCD-UHFFFAOYSA-N
XLogP2.61
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 52.61
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
2,4,6-Trinitrotoluene
CID 8376
4-Nitrotoluene
CID 7473
2,6-Dinitrotoluene
CID 11813
4-Amino-2,6-Dinitrotoluene
CID 29574
2-Amino-4,6-Dinitrotoluene
CID 37182
2,4-Dinitrotoluene
CID 8461
Musk Xylene
CID 62329
2-Methyl-5-Nitroaniline
CID 7444
4-Methyl-3-nitroaniline
CID 8390
4,4'-Dinitro-1,1'-biphenyl
CID 15216
3,5-Dinitrotoluene
CID 12067

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1,3,5-trinitrobenzene?
The IUPAC name of 2-(2-methylpropyl)-1,3,5-trinitrobenzene (CID 91204309) is 2-(2-methylpropyl)-1,3,5-trinitrobenzene.
What is the SMILES notation for 2-(2-methylpropyl)-1,3,5-trinitrobenzene?
The canonical SMILES for 2-(2-methylpropyl)-1,3,5-trinitrobenzene is CC(C)Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methylpropyl)-1,3,5-trinitrobenzene?
The InChIKey is MJFNRKNAAPRNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O6/c1-6(2)3-8-9(12(16)17)4-7(11(14)15)5-10(8)13(18)19/h4-6H,3H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-1,3,5-trinitrobenzene?
2-(2-methylpropyl)-1,3,5-trinitrobenzene has a molecular weight of 269.21 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1,3,5-trinitrobenzene is sourced from PubChem (CID 91204309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).