2,4-ditert-butyl-1-nitrobenzene

C14H21NO2 — CID 613362

IUPAC2,4-ditert-butyl-1-nitrobenzene
SMILESCC(C)(C)c1ccc([N+](=O)[O-])c(C(C)(C)C)c1
InChIInChI=1S/C14H21NO2/c1-13(2,3)10-7-8-12(15(16)17)11(9-10)14(4,5)6/h7-9H,1-6H3
InChIKeyJNNREOROJIQYSA-UHFFFAOYSA-N
MW235.33 g/mol
LogP4.19
Rot. Bonds1

About 2,4-ditert-butyl-1-nitrobenzene

2,4-ditert-butyl-1-nitrobenzene (PubChem CID 613362) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-nitrobenzene.

Molecular Properties

Compound Name2,4-ditert-butyl-1-nitrobenzene
PubChem CID613362
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2,4-ditert-butyl-1-nitrobenzene
SMILESCC(C)(C)c1ccc([N+](=O)[O-])c(C(C)(C)C)c1
InChIInChI=1S/C14H21NO2/c1-13(2,3)10-7-8-12(15(16)17)11(9-10)14(4,5)6/h7-9H,1-6H3
InChIKeyJNNREOROJIQYSA-UHFFFAOYSA-N
XLogP4.19
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,4-ditert-butyl-1-nitrobenzene?
The IUPAC name of 2,4-ditert-butyl-1-nitrobenzene (CID 613362) is 2,4-ditert-butyl-1-nitrobenzene.
What is the SMILES notation for 2,4-ditert-butyl-1-nitrobenzene?
The canonical SMILES for 2,4-ditert-butyl-1-nitrobenzene is CC(C)(C)c1ccc([N+](=O)[O-])c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-1-nitrobenzene?
The InChIKey is JNNREOROJIQYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-13(2,3)10-7-8-12(15(16)17)11(9-10)14(4,5)6/h7-9H,1-6H3.
What are the key properties of 2,4-ditert-butyl-1-nitrobenzene?
2,4-ditert-butyl-1-nitrobenzene has a molecular weight of 235.33 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1-nitrobenzene is sourced from PubChem (CID 613362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).