2-cyclohexyl-4,6-dinitrophenol

C12H14N2O5 — CID 8540

IUPAC2-cyclohexyl-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h6-8,15H,1-5H2
InChIKeyQJYHUJAGJUHXJN-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.26
Rot. Bonds3

About 2-cyclohexyl-4,6-dinitrophenol

2-cyclohexyl-4,6-dinitrophenol (PubChem CID 8540) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-cyclohexyl-4,6-dinitrophenol.

Molecular Properties

Compound Name2-cyclohexyl-4,6-dinitrophenol
PubChem CID8540
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-cyclohexyl-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h6-8,15H,1-5H2
InChIKeyQJYHUJAGJUHXJN-UHFFFAOYSA-N
XLogP3.26
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.26
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 2-cyclohexyl-4,6-dinitrophenol?
The IUPAC name of 2-cyclohexyl-4,6-dinitrophenol (CID 8540) is 2-cyclohexyl-4,6-dinitrophenol.
What is the SMILES notation for 2-cyclohexyl-4,6-dinitrophenol?
The canonical SMILES for 2-cyclohexyl-4,6-dinitrophenol is O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-cyclohexyl-4,6-dinitrophenol?
The InChIKey is QJYHUJAGJUHXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h6-8,15H,1-5H2.
What are the key properties of 2-cyclohexyl-4,6-dinitrophenol?
2-cyclohexyl-4,6-dinitrophenol has a molecular weight of 266.25 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4,6-dinitrophenol is sourced from PubChem (CID 8540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).