sodium;4-nitrophenolate;dihydrate

C6H8NNaO5 — CID 2735104

IUPACsodium;4-nitrophenolate;dihydrate
SMILESO.O.O=[N+]([O-])c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C6H5NO3.Na.2H2O/c8-6-3-1-5(2-4-6)7(9)10;;;/h1-4,8H;;2*1H2/q;+1;;/p-1
InChIKeyZJYUDTPVWWBKPV-UHFFFAOYSA-M
MW197.12 g/mol
LogP-3.98
Rot. Bonds1

About sodium;4-nitrophenolate;dihydrate

sodium;4-nitrophenolate;dihydrate (PubChem CID 2735104) has the molecular formula C6H8NNaO5 and a molecular weight of 197.12 g/mol. Its IUPAC name is sodium;4-nitrophenolate;dihydrate.

Molecular Properties

Compound Namesodium;4-nitrophenolate;dihydrate
PubChem CID2735104
Molecular FormulaC6H8NNaO5
Molecular Weight197.12 g/mol
Exact Mass197.03
IUPAC Namesodium;4-nitrophenolate;dihydrate
SMILESO.O.O=[N+]([O-])c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C6H5NO3.Na.2H2O/c8-6-3-1-5(2-4-6)7(9)10;;;/h1-4,8H;;2*1H2/q;+1;;/p-1
InChIKeyZJYUDTPVWWBKPV-UHFFFAOYSA-M
XLogP-3.98
TPSA129.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.12
LogP ≤ 5-3.98
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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Related Compounds

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4-nitrophenol
CID 88714583
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Frequently Asked Questions

What is the IUPAC name of sodium;4-nitrophenolate;dihydrate?
The IUPAC name of sodium;4-nitrophenolate;dihydrate (CID 2735104) is sodium;4-nitrophenolate;dihydrate.
What is the SMILES notation for sodium;4-nitrophenolate;dihydrate?
The canonical SMILES for sodium;4-nitrophenolate;dihydrate is O.O.O=[N+]([O-])c1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium;4-nitrophenolate;dihydrate?
The InChIKey is ZJYUDTPVWWBKPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5NO3.Na.2H2O/c8-6-3-1-5(2-4-6)7(9)10;;;/h1-4,8H;;2*1H2/q;+1;;/p-1.
What are the key properties of sodium;4-nitrophenolate;dihydrate?
sodium;4-nitrophenolate;dihydrate has a molecular weight of 197.12 g/mol, XLogP of -3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-nitrophenolate;dihydrate is sourced from PubChem (CID 2735104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).