4-tert-butyl-2,6-dinitrophenol

C10H12N2O5 — CID 20042

IUPAC4-tert-butyl-2,6-dinitrophenol
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O5/c1-10(2,3)6-4-7(11(14)15)9(13)8(5-6)12(16)17/h4-5,13H,1-3H3
InChIKeyNJBDTWSOYUZQPM-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.51
Rot. Bonds2

About 4-tert-butyl-2,6-dinitrophenol

4-tert-butyl-2,6-dinitrophenol (PubChem CID 20042) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is 4-tert-butyl-2,6-dinitrophenol.

Molecular Properties

Compound Name4-tert-butyl-2,6-dinitrophenol
PubChem CID20042
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name4-tert-butyl-2,6-dinitrophenol
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O5/c1-10(2,3)6-4-7(11(14)15)9(13)8(5-6)12(16)17/h4-5,13H,1-3H3
InChIKeyNJBDTWSOYUZQPM-UHFFFAOYSA-N
XLogP2.51
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-dinitrophenol?
The IUPAC name of 4-tert-butyl-2,6-dinitrophenol (CID 20042) is 4-tert-butyl-2,6-dinitrophenol.
What is the SMILES notation for 4-tert-butyl-2,6-dinitrophenol?
The canonical SMILES for 4-tert-butyl-2,6-dinitrophenol is CC(C)(C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-tert-butyl-2,6-dinitrophenol?
The InChIKey is NJBDTWSOYUZQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-10(2,3)6-4-7(11(14)15)9(13)8(5-6)12(16)17/h4-5,13H,1-3H3.
What are the key properties of 4-tert-butyl-2,6-dinitrophenol?
4-tert-butyl-2,6-dinitrophenol has a molecular weight of 240.22 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-dinitrophenol is sourced from PubChem (CID 20042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).