2,4-ditert-butyl-6-nitrophenol

C14H21NO3 — CID 616897

IUPAC2,4-ditert-butyl-6-nitrophenol
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H21NO3/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(8-9)15(17)18/h7-8,16H,1-6H3
InChIKeyGVKJWGRAPDVEMC-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.90
Rot. Bonds1

About 2,4-ditert-butyl-6-nitrophenol

2,4-ditert-butyl-6-nitrophenol (PubChem CID 616897) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-nitrophenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-nitrophenol
PubChem CID616897
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2,4-ditert-butyl-6-nitrophenol
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H21NO3/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(8-9)15(17)18/h7-8,16H,1-6H3
InChIKeyGVKJWGRAPDVEMC-UHFFFAOYSA-N
XLogP3.90
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-6-nitrophenol?
The IUPAC name of 2,4-ditert-butyl-6-nitrophenol (CID 616897) is 2,4-ditert-butyl-6-nitrophenol.
What is the SMILES notation for 2,4-ditert-butyl-6-nitrophenol?
The canonical SMILES for 2,4-ditert-butyl-6-nitrophenol is CC(C)(C)c1cc([N+](=O)[O-])c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-nitrophenol?
The InChIKey is GVKJWGRAPDVEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(8-9)15(17)18/h7-8,16H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-nitrophenol?
2,4-ditert-butyl-6-nitrophenol has a molecular weight of 251.33 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-nitrophenol is sourced from PubChem (CID 616897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).