2,6-ditert-butyl-3,4-dinitrophenol

C14H20N2O5 — CID 175534282

IUPAC2,6-ditert-butyl-3,4-dinitrophenol
SMILESCC(C)(C)c1cc([N+](=O)[O-])c([N+](=O)[O-])c(C(C)(C)C)c1O
InChIInChI=1S/C14H20N2O5/c1-13(2,3)8-7-9(15(18)19)11(16(20)21)10(12(8)17)14(4,5)6/h7,17H,1-6H3
InChIKeyLERRSJVVGFSHIS-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.80
Rot. Bonds2

About 2,6-ditert-butyl-3,4-dinitrophenol

2,6-ditert-butyl-3,4-dinitrophenol (PubChem CID 175534282) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2,6-ditert-butyl-3,4-dinitrophenol.

Molecular Properties

Compound Name2,6-ditert-butyl-3,4-dinitrophenol
PubChem CID175534282
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2,6-ditert-butyl-3,4-dinitrophenol
SMILESCC(C)(C)c1cc([N+](=O)[O-])c([N+](=O)[O-])c(C(C)(C)C)c1O
InChIInChI=1S/C14H20N2O5/c1-13(2,3)8-7-9(15(18)19)11(16(20)21)10(12(8)17)14(4,5)6/h7,17H,1-6H3
InChIKeyLERRSJVVGFSHIS-UHFFFAOYSA-N
XLogP3.80
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde
CID 18677371
4-[2-(4-hydroxy-2-nitrophenyl)propan-2-yl]-3-nitrophenol
CID 3092239
2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene
CID 168875960
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
CID 158436799
CID 158436799
4,5-dinitrobenzene-1,2,3-triol
CID 19107665
1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene
CID 134935929
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
CID 118480839
λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701
CID 175833655
CID 175833655
CID 159716735
CID 159716735
4-tert-butyl-2-chloro-6-nitrophenol
CID 26749

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-3,4-dinitrophenol?
The IUPAC name of 2,6-ditert-butyl-3,4-dinitrophenol (CID 175534282) is 2,6-ditert-butyl-3,4-dinitrophenol.
What is the SMILES notation for 2,6-ditert-butyl-3,4-dinitrophenol?
The canonical SMILES for 2,6-ditert-butyl-3,4-dinitrophenol is CC(C)(C)c1cc([N+](=O)[O-])c([N+](=O)[O-])c(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-3,4-dinitrophenol?
The InChIKey is LERRSJVVGFSHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-13(2,3)8-7-9(15(18)19)11(16(20)21)10(12(8)17)14(4,5)6/h7,17H,1-6H3.
What are the key properties of 2,6-ditert-butyl-3,4-dinitrophenol?
2,6-ditert-butyl-3,4-dinitrophenol has a molecular weight of 296.32 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-3,4-dinitrophenol is sourced from PubChem (CID 175534282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).