sodium 2-amino-4-nitrophenolate

C6H5N2NaO3 — CID 5485279

IUPACsodium 2-amino-4-nitrophenolate
SMILESNc1cc([N+](=O)[O-])ccc1[O-].[Na+]
InChIInChI=1S/C6H6N2O3.Na/c7-5-3-4(8(10)11)1-2-6(5)9;/h1-3,9H,7H2;/q;+1/p-1
InChIKeyQROXVHUAKDVYQE-UHFFFAOYSA-M
MW176.11 g/mol
LogP-2.75
Rot. Bonds1

About sodium 2-amino-4-nitrophenolate

sodium 2-amino-4-nitrophenolate (PubChem CID 5485279) has the molecular formula C6H5N2NaO3 and a molecular weight of 176.11 g/mol. Its IUPAC name is sodium 2-amino-4-nitrophenolate.

Molecular Properties

Compound Namesodium 2-amino-4-nitrophenolate
PubChem CID5485279
Molecular FormulaC6H5N2NaO3
Molecular Weight176.11 g/mol
Exact Mass176.02
IUPAC Namesodium 2-amino-4-nitrophenolate
SMILESNc1cc([N+](=O)[O-])ccc1[O-].[Na+]
InChIInChI=1S/C6H6N2O3.Na/c7-5-3-4(8(10)11)1-2-6(5)9;/h1-3,9H,7H2;/q;+1/p-1
InChIKeyQROXVHUAKDVYQE-UHFFFAOYSA-M
XLogP-2.75
TPSA92.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.11
LogP ≤ 5-2.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 2-amino-4-nitrophenolate 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 sodium 2-amino-4-nitrophenolate?
The IUPAC name of sodium 2-amino-4-nitrophenolate (CID 5485279) is sodium 2-amino-4-nitrophenolate.
What is the SMILES notation for sodium 2-amino-4-nitrophenolate?
The canonical SMILES for sodium 2-amino-4-nitrophenolate is Nc1cc([N+](=O)[O-])ccc1[O-].[Na+].
What is the InChIKey of sodium 2-amino-4-nitrophenolate?
The InChIKey is QROXVHUAKDVYQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N2O3.Na/c7-5-3-4(8(10)11)1-2-6(5)9;/h1-3,9H,7H2;/q;+1/p-1.
What are the key properties of sodium 2-amino-4-nitrophenolate?
sodium 2-amino-4-nitrophenolate has a molecular weight of 176.11 g/mol, XLogP of -2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-4-nitrophenolate is sourced from PubChem (CID 5485279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).