3-(4-nitrophenoxy)phenol

C12H9NO4 — CID 762596

IUPAC3-(4-nitrophenoxy)phenol
SMILESO=[N+]([O-])c1ccc(Oc2cccc(O)c2)cc1
InChIInChI=1S/C12H9NO4/c14-10-2-1-3-12(8-10)17-11-6-4-9(5-7-11)13(15)16/h1-8,14H
InChIKeyDROHRAYYEDKXIN-UHFFFAOYSA-N
MW231.21 g/mol
LogP3.09
Rot. Bonds3

About 3-(4-nitrophenoxy)phenol

3-(4-nitrophenoxy)phenol (PubChem CID 762596) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 3-(4-nitrophenoxy)phenol.

Molecular Properties

Compound Name3-(4-nitrophenoxy)phenol
PubChem CID762596
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name3-(4-nitrophenoxy)phenol
SMILESO=[N+]([O-])c1ccc(Oc2cccc(O)c2)cc1
InChIInChI=1S/C12H9NO4/c14-10-2-1-3-12(8-10)17-11-6-4-9(5-7-11)13(15)16/h1-8,14H
InChIKeyDROHRAYYEDKXIN-UHFFFAOYSA-N
XLogP3.09
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-nitrophenoxy)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenoxy)phenol?
The IUPAC name of 3-(4-nitrophenoxy)phenol (CID 762596) is 3-(4-nitrophenoxy)phenol.
What is the SMILES notation for 3-(4-nitrophenoxy)phenol?
The canonical SMILES for 3-(4-nitrophenoxy)phenol is O=[N+]([O-])c1ccc(Oc2cccc(O)c2)cc1.
What is the InChIKey of 3-(4-nitrophenoxy)phenol?
The InChIKey is DROHRAYYEDKXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-10-2-1-3-12(8-10)17-11-6-4-9(5-7-11)13(15)16/h1-8,14H.
What are the key properties of 3-(4-nitrophenoxy)phenol?
3-(4-nitrophenoxy)phenol has a molecular weight of 231.21 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenoxy)phenol is sourced from PubChem (CID 762596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).