disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate

C14H8N2Na2O4 — CID 101498255

IUPACdisodium;3-[(3-carboxylatophenyl)diazenyl]benzoate
SMILESO=C([O-])c1cccc(/N=N/c2cccc(C(=O)[O-])c2)c1.[Na+].[Na+]
InChIInChI=1S/C14H10N2O4.2Na/c17-13(18)9-3-1-5-11(7-9)15-16-12-6-2-4-10(8-12)14(19)20;;/h1-8H,(H,17,18)(H,19,20);;/q;2*+1/p-2/b16-15+;;
InChIKeyJKNAZXVMQGEFAU-VRZXRVJBSA-L
MW314.21 g/mol
LogP-5.16
Rot. Bonds4

About disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate

disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate (PubChem CID 101498255) has the molecular formula C14H8N2Na2O4 and a molecular weight of 314.21 g/mol. Its IUPAC name is disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate.

Molecular Properties

Compound Namedisodium;3-[(3-carboxylatophenyl)diazenyl]benzoate
PubChem CID101498255
Molecular FormulaC14H8N2Na2O4
Molecular Weight314.21 g/mol
Exact Mass314.03
IUPAC Namedisodium;3-[(3-carboxylatophenyl)diazenyl]benzoate
SMILESO=C([O-])c1cccc(/N=N/c2cccc(C(=O)[O-])c2)c1.[Na+].[Na+]
InChIInChI=1S/C14H10N2O4.2Na/c17-13(18)9-3-1-5-11(7-9)15-16-12-6-2-4-10(8-12)14(19)20;;/h1-8H,(H,17,18)(H,19,20);;/q;2*+1/p-2/b16-15+;;
InChIKeyJKNAZXVMQGEFAU-VRZXRVJBSA-L
XLogP-5.16
TPSA104.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 5-5.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate?
The IUPAC name of disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate (CID 101498255) is disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate.
What is the SMILES notation for disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate?
The canonical SMILES for disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate is O=C([O-])c1cccc(/N=N/c2cccc(C(=O)[O-])c2)c1.[Na+].[Na+].
What is the InChIKey of disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate?
The InChIKey is JKNAZXVMQGEFAU-VRZXRVJBSA-L. The full InChI is InChI=1S/C14H10N2O4.2Na/c17-13(18)9-3-1-5-11(7-9)15-16-12-6-2-4-10(8-12)14(19)20;;/h1-8H,(H,17,18)(H,19,20);;/q;2*+1/p-2/b16-15+;;.
What are the key properties of disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate?
disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate has a molecular weight of 314.21 g/mol, XLogP of -5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate is sourced from PubChem (CID 101498255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).