sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate

C15H14N3NaO2 — CID 23674498

IUPACsodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C15H15N3O2.Na/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20;/h3-10H,1-2H3,(H,19,20);/q;+1/p-1/b17-16+;
InChIKeyOSCKRHPYZNTEIO-CMBBICFISA-M
MW291.29 g/mol
LogP-0.46
Rot. Bonds4

About sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate

sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate (PubChem CID 23674498) has the molecular formula C15H14N3NaO2 and a molecular weight of 291.29 g/mol. Its IUPAC name is sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namesodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
PubChem CID23674498
Molecular FormulaC15H14N3NaO2
Molecular Weight291.29 g/mol
Exact Mass291.10
IUPAC Namesodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C15H15N3O2.Na/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20;/h3-10H,1-2H3,(H,19,20);/q;+1/p-1/b17-16+;
InChIKeyOSCKRHPYZNTEIO-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propan-1-one
CID 58678925
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2-methylpropan-1-one
CID 59751506
(NE)-N-[1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethylidene]hydroxylamine
CID 135538380
2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetic acid
CID 39846636
4-[[4-(dimethylamino)phenyl]diazenyl]-3-nitrosobenzoic acid
CID 88907308
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate
CID 18548168
4-[(4-chlorophenyl)diazenyl]-N,N-dimethylaniline
CID 17226
4-[(4-iodophenyl)diazenyl]-N,N-dimethylaniline
CID 577894
N-(3-aminopropyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 155404148
azanium;sodium;terephthalate
CID 18352242
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-oxopentan-3-yl)benzamide
CID 139481264
4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 167289773

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The IUPAC name of sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate (CID 23674498) is sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate.
What is the SMILES notation for sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The canonical SMILES for sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate is CN(C)c1ccc(/N=N/c2ccc(C(=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The InChIKey is OSCKRHPYZNTEIO-CMBBICFISA-M. The full InChI is InChI=1S/C15H15N3O2.Na/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20;/h3-10H,1-2H3,(H,19,20);/q;+1/p-1/b17-16+;.
What are the key properties of sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
sodium 4-[[4-(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 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate is sourced from PubChem (CID 23674498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).