sodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene

C12H15N3NaO6+ — CID 87749931

IUPACsodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
SMILESCc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-].[Na+]
InChIInChI=1S/C12H15N3O6.Na/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19;/h1-5H3;/q;+1
InChIKeyZABSLXCAHODESY-UHFFFAOYSA-N
MW320.26 g/mol
LogP0.33
Rot. Bonds3

About sodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene

sodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene (PubChem CID 87749931) has the molecular formula C12H15N3NaO6+ and a molecular weight of 320.26 g/mol. Its IUPAC name is sodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene.

Molecular Properties

Compound Namesodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
PubChem CID87749931
Molecular FormulaC12H15N3NaO6+
Molecular Weight320.26 g/mol
Exact Mass320.09
IUPAC Namesodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
SMILESCc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-].[Na+]
InChIInChI=1S/C12H15N3O6.Na/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19;/h1-5H3;/q;+1
InChIKeyZABSLXCAHODESY-UHFFFAOYSA-N
XLogP0.33
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 50.33
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 sodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene?
The IUPAC name of sodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene (CID 87749931) is sodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene.
What is the SMILES notation for sodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene?
The canonical SMILES for sodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene is Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene?
The InChIKey is ZABSLXCAHODESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6.Na/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19;/h1-5H3;/q;+1.
What are the key properties of sodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene?
sodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene has a molecular weight of 320.26 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene is sourced from PubChem (CID 87749931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).