sodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate

C15H14N3NaO2 — CID 23717151

IUPACsodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCN(C)c1ccccc1/N=N/c1ccccc1C(=O)[O-].[Na+]
InChIInChI=1S/C15H15N3O2.Na/c1-18(2)14-10-6-5-9-13(14)17-16-12-8-4-3-7-11(12)15(19)20;/h3-10H,1-2H3,(H,19,20);/q;+1/p-1/b17-16+;
InChIKeyONFQKBCXYDUGKD-CMBBICFISA-M
MW291.29 g/mol
LogP-0.46
Rot. Bonds4

About sodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate

sodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate (PubChem CID 23717151) has the molecular formula C15H14N3NaO2 and a molecular weight of 291.29 g/mol. Its IUPAC name is sodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namesodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate
PubChem CID23717151
Molecular FormulaC15H14N3NaO2
Molecular Weight291.29 g/mol
Exact Mass291.10
IUPAC Namesodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCN(C)c1ccccc1/N=N/c1ccccc1C(=O)[O-].[Na+]
InChIInChI=1S/C15H15N3O2.Na/c1-18(2)14-10-6-5-9-13(14)17-16-12-8-4-3-7-11(12)15(19)20;/h3-10H,1-2H3,(H,19,20);/q;+1/p-1/b17-16+;
InChIKeyONFQKBCXYDUGKD-CMBBICFISA-M
XLogP-0.46
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate?
The IUPAC name of sodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate (CID 23717151) is sodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate.
What is the SMILES notation for sodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate?
The canonical SMILES for sodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate is CN(C)c1ccccc1/N=N/c1ccccc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate?
The InChIKey is ONFQKBCXYDUGKD-CMBBICFISA-M. The full InChI is InChI=1S/C15H15N3O2.Na/c1-18(2)14-10-6-5-9-13(14)17-16-12-8-4-3-7-11(12)15(19)20;/h3-10H,1-2H3,(H,19,20);/q;+1/p-1/b17-16+;.
What are the key properties of sodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate?
sodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate has a molecular weight of 291.29 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-(dimethylamino)phenyl]diazenyl]benzoate is sourced from PubChem (CID 23717151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).