sodium 4-nitrophenolate

C6H4NNaO3 — CID 13214

IUPACsodium 4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C6H5NO3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H;/q;+1/p-1
InChIKeyCURNJKLCYZZBNJ-UHFFFAOYSA-M
MW161.09 g/mol
LogP-2.33
Rot. Bonds1

About sodium 4-nitrophenolate

sodium 4-nitrophenolate (PubChem CID 13214) has the molecular formula C6H4NNaO3 and a molecular weight of 161.09 g/mol. Its IUPAC name is sodium 4-nitrophenolate.

Molecular Properties

Compound Namesodium 4-nitrophenolate
PubChem CID13214
Molecular FormulaC6H4NNaO3
Molecular Weight161.09 g/mol
Exact Mass161.01
IUPAC Namesodium 4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C6H5NO3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H;/q;+1/p-1
InChIKeyCURNJKLCYZZBNJ-UHFFFAOYSA-M
XLogP-2.33
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.09
LogP ≤ 5-2.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 sodium 4-nitrophenolate?
The IUPAC name of sodium 4-nitrophenolate (CID 13214) is sodium 4-nitrophenolate.
What is the SMILES notation for sodium 4-nitrophenolate?
The canonical SMILES for sodium 4-nitrophenolate is O=[N+]([O-])c1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium 4-nitrophenolate?
The InChIKey is CURNJKLCYZZBNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5NO3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H;/q;+1/p-1.
What are the key properties of sodium 4-nitrophenolate?
sodium 4-nitrophenolate has a molecular weight of 161.09 g/mol, XLogP of -2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-nitrophenolate is sourced from PubChem (CID 13214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).