sodium 3-aminophenolate

C6H6NNaO — CID 23669774

IUPACsodium 3-aminophenolate
SMILESNc1cccc([O-])c1.[Na+]
InChIInChI=1S/C6H7NO.Na/c7-5-2-1-3-6(8)4-5;/h1-4,8H,7H2;/q;+1/p-1
InChIKeyVLDROEPDJWRSGR-UHFFFAOYSA-M
MW131.11 g/mol
LogP-2.65
Rot. Bonds

About sodium 3-aminophenolate

sodium 3-aminophenolate (PubChem CID 23669774) has the molecular formula C6H6NNaO and a molecular weight of 131.11 g/mol. Its IUPAC name is sodium 3-aminophenolate.

Molecular Properties

Compound Namesodium 3-aminophenolate
PubChem CID23669774
Molecular FormulaC6H6NNaO
Molecular Weight131.11 g/mol
Exact Mass131.03
IUPAC Namesodium 3-aminophenolate
SMILESNc1cccc([O-])c1.[Na+]
InChIInChI=1S/C6H7NO.Na/c7-5-2-1-3-6(8)4-5;/h1-4,8H,7H2;/q;+1/p-1
InChIKeyVLDROEPDJWRSGR-UHFFFAOYSA-M
XLogP-2.65
TPSA49.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.11
LogP ≤ 5-2.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-aminophenolate?
The IUPAC name of sodium 3-aminophenolate (CID 23669774) is sodium 3-aminophenolate.
What is the SMILES notation for sodium 3-aminophenolate?
The canonical SMILES for sodium 3-aminophenolate is Nc1cccc([O-])c1.[Na+].
What is the InChIKey of sodium 3-aminophenolate?
The InChIKey is VLDROEPDJWRSGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO.Na/c7-5-2-1-3-6(8)4-5;/h1-4,8H,7H2;/q;+1/p-1.
What are the key properties of sodium 3-aminophenolate?
sodium 3-aminophenolate has a molecular weight of 131.11 g/mol, XLogP of -2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-aminophenolate is sourced from PubChem (CID 23669774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).