1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene

C12H15N3O6 — CID 10266736

IUPAC1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene
SMILESCc1c([N+](=O)[O-])c([14CH3])c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3/i1+2
InChIKeyXMWRWTSZNLOZFN-NJFSPNSNSA-N
MW299.26 g/mol
LogP3.33
Rot. Bonds3

About 1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene

1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene (PubChem CID 10266736) has the molecular formula C12H15N3O6 and a molecular weight of 299.26 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene
PubChem CID10266736
Molecular FormulaC12H15N3O6
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene
SMILESCc1c([N+](=O)[O-])c([14CH3])c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3/i1+2
InChIKeyXMWRWTSZNLOZFN-NJFSPNSNSA-N
XLogP3.33
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.33
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 1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene?
The IUPAC name of 1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene (CID 10266736) is 1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene.
What is the SMILES notation for 1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene?
The canonical SMILES for 1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene is Cc1c([N+](=O)[O-])c([14CH3])c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene?
The InChIKey is XMWRWTSZNLOZFN-NJFSPNSNSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3/i1+2.
What are the key properties of 1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene?
1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene has a molecular weight of 299.26 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene is sourced from PubChem (CID 10266736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).