sodium 2-amino-4,6-dinitrophenolate

C6H4N3NaO5 — CID 5362461

IUPACsodium 2-amino-4,6-dinitrophenolate
SMILESNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].[Na+]
InChIInChI=1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2;/q;+1/p-1
InChIKeyUENNEPPWFZYINW-UHFFFAOYSA-M
MW221.10 g/mol
LogP-2.84
Rot. Bonds2

About sodium 2-amino-4,6-dinitrophenolate

sodium 2-amino-4,6-dinitrophenolate (PubChem CID 5362461) has the molecular formula C6H4N3NaO5 and a molecular weight of 221.10 g/mol. Its IUPAC name is sodium 2-amino-4,6-dinitrophenolate.

Molecular Properties

Compound Namesodium 2-amino-4,6-dinitrophenolate
PubChem CID5362461
Molecular FormulaC6H4N3NaO5
Molecular Weight221.10 g/mol
Exact Mass221.00
IUPAC Namesodium 2-amino-4,6-dinitrophenolate
SMILESNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].[Na+]
InChIInChI=1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2;/q;+1/p-1
InChIKeyUENNEPPWFZYINW-UHFFFAOYSA-M
XLogP-2.84
TPSA135.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 5-2.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-4,6-dinitrophenolate?
The IUPAC name of sodium 2-amino-4,6-dinitrophenolate (CID 5362461) is sodium 2-amino-4,6-dinitrophenolate.
What is the SMILES notation for sodium 2-amino-4,6-dinitrophenolate?
The canonical SMILES for sodium 2-amino-4,6-dinitrophenolate is Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].[Na+].
What is the InChIKey of sodium 2-amino-4,6-dinitrophenolate?
The InChIKey is UENNEPPWFZYINW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2;/q;+1/p-1.
What are the key properties of sodium 2-amino-4,6-dinitrophenolate?
sodium 2-amino-4,6-dinitrophenolate has a molecular weight of 221.10 g/mol, XLogP of -2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-4,6-dinitrophenolate is sourced from PubChem (CID 5362461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).