2-(2,3-dinitrocyclohexyl)phenol

C12H14N2O5 — CID 87305758

IUPAC2-(2,3-dinitrocyclohexyl)phenol
SMILESO=[N+]([O-])C1CCCC(c2ccccc2O)C1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c15-11-7-2-1-4-8(11)9-5-3-6-10(13(16)17)12(9)14(18)19/h1-2,4,7,9-10,12,15H,3,5-6H2
InChIKeyUYNGAGWSNNVGJG-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.95
Rot. Bonds3

About 2-(2,3-dinitrocyclohexyl)phenol

2-(2,3-dinitrocyclohexyl)phenol (PubChem CID 87305758) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-(2,3-dinitrocyclohexyl)phenol.

Molecular Properties

Compound Name2-(2,3-dinitrocyclohexyl)phenol
PubChem CID87305758
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-(2,3-dinitrocyclohexyl)phenol
SMILESO=[N+]([O-])C1CCCC(c2ccccc2O)C1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c15-11-7-2-1-4-8(11)9-5-3-6-10(13(16)17)12(9)14(18)19/h1-2,4,7,9-10,12,15H,3,5-6H2
InChIKeyUYNGAGWSNNVGJG-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
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-(2,3-dinitrocyclohexyl)phenol?
The IUPAC name of 2-(2,3-dinitrocyclohexyl)phenol (CID 87305758) is 2-(2,3-dinitrocyclohexyl)phenol.
What is the SMILES notation for 2-(2,3-dinitrocyclohexyl)phenol?
The canonical SMILES for 2-(2,3-dinitrocyclohexyl)phenol is O=[N+]([O-])C1CCCC(c2ccccc2O)C1[N+](=O)[O-].
What is the InChIKey of 2-(2,3-dinitrocyclohexyl)phenol?
The InChIKey is UYNGAGWSNNVGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-11-7-2-1-4-8(11)9-5-3-6-10(13(16)17)12(9)14(18)19/h1-2,4,7,9-10,12,15H,3,5-6H2.
What are the key properties of 2-(2,3-dinitrocyclohexyl)phenol?
2-(2,3-dinitrocyclohexyl)phenol has a molecular weight of 266.25 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dinitrocyclohexyl)phenol is sourced from PubChem (CID 87305758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).