sodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate

C13H8N3NaO5 — CID 15587

IUPACsodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate
SMILESO=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-].[Na+]
InChIInChI=1S/C13H9N3O5.Na/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21;/h1-7,17H,(H,18,19);/q;+1/p-1/b15-14+;
InChIKeyHXKKTXMJSVFQSL-WPDLWGESSA-M
MW309.21 g/mol
LogP-0.21
Rot. Bonds4

About sodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate

sodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate (PubChem CID 15587) has the molecular formula C13H8N3NaO5 and a molecular weight of 309.21 g/mol. Its IUPAC name is sodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate.

Molecular Properties

Compound Namesodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate
PubChem CID15587
Molecular FormulaC13H8N3NaO5
Molecular Weight309.21 g/mol
Exact Mass309.04
IUPAC Namesodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate
SMILESO=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-].[Na+]
InChIInChI=1S/C13H9N3O5.Na/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21;/h1-7,17H,(H,18,19);/q;+1/p-1/b15-14+;
InChIKeyHXKKTXMJSVFQSL-WPDLWGESSA-M
XLogP-0.21
TPSA128.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Olsalazine
CID 22419
3,5-Dinitrosalicylic acid
CID 11873
5-Nitrosalicylaldehyde
CID 66808
5-Nitrosalicylic acid
CID 7318
Mordant Orange 1
CID 15588
Olsalazine sodium
CID 135413505
3-Nitrosalicylic acid
CID 6807
2'-Hydroxy-5'-nitroacetophenone
CID 248079
5-((p-Aminophenyl)azo)salicylic acid
CID 66862
2-Butoxy-5-nitrobenzoic acid
CID 2992256
Alizarin Yellow GG
CID 135442953
5-(Phenylazo)salicylic acid
CID 76603

Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate?
The IUPAC name of sodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate (CID 15587) is sodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate.
What is the SMILES notation for sodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate?
The canonical SMILES for sodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate is O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-].[Na+].
What is the InChIKey of sodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate?
The InChIKey is HXKKTXMJSVFQSL-WPDLWGESSA-M. The full InChI is InChI=1S/C13H9N3O5.Na/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21;/h1-7,17H,(H,18,19);/q;+1/p-1/b15-14+;.
What are the key properties of sodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate?
sodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate has a molecular weight of 309.21 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate is sourced from PubChem (CID 15587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).