6-tert-butyl-3-methyl-2,4-dinitrophenol

C11H14N2O5 — CID 19898

IUPAC6-tert-butyl-3-methyl-2,4-dinitrophenol
SMILESCc1c([N+](=O)[O-])cc(C(C)(C)C)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-6-8(12(15)16)5-7(11(2,3)4)10(14)9(6)13(17)18/h5,14H,1-4H3
InChIKeyLJGZUMNXGLDTFF-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.81
Rot. Bonds2

About 6-tert-butyl-3-methyl-2,4-dinitrophenol

6-tert-butyl-3-methyl-2,4-dinitrophenol (PubChem CID 19898) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 6-tert-butyl-3-methyl-2,4-dinitrophenol.

Molecular Properties

Compound Name6-tert-butyl-3-methyl-2,4-dinitrophenol
PubChem CID19898
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name6-tert-butyl-3-methyl-2,4-dinitrophenol
SMILESCc1c([N+](=O)[O-])cc(C(C)(C)C)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-6-8(12(15)16)5-7(11(2,3)4)10(14)9(6)13(17)18/h5,14H,1-4H3
InChIKeyLJGZUMNXGLDTFF-UHFFFAOYSA-N
XLogP2.81
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.81
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 6-tert-butyl-3-methyl-2,4-dinitrophenol?
The IUPAC name of 6-tert-butyl-3-methyl-2,4-dinitrophenol (CID 19898) is 6-tert-butyl-3-methyl-2,4-dinitrophenol.
What is the SMILES notation for 6-tert-butyl-3-methyl-2,4-dinitrophenol?
The canonical SMILES for 6-tert-butyl-3-methyl-2,4-dinitrophenol is Cc1c([N+](=O)[O-])cc(C(C)(C)C)c(O)c1[N+](=O)[O-].
What is the InChIKey of 6-tert-butyl-3-methyl-2,4-dinitrophenol?
The InChIKey is LJGZUMNXGLDTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-6-8(12(15)16)5-7(11(2,3)4)10(14)9(6)13(17)18/h5,14H,1-4H3.
What are the key properties of 6-tert-butyl-3-methyl-2,4-dinitrophenol?
6-tert-butyl-3-methyl-2,4-dinitrophenol has a molecular weight of 254.24 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-methyl-2,4-dinitrophenol is sourced from PubChem (CID 19898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).