disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate

C17H13N3Na2O6 — CID 154824777

IUPACdisodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate
SMILESO=C([O-])CCNC(=O)c1cccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)c1.[Na+].[Na+]
InChIInChI=1S/C17H15N3O6.2Na/c21-14-5-4-12(9-13(14)17(25)26)20-19-11-3-1-2-10(8-11)16(24)18-7-6-15(22)23;;/h1-5,8-9,21H,6-7H2,(H,18,24)(H,22,23)(H,25,26);;/q;2*+1/p-2/b20-19+;;
InChIKeyQNMYOKUDHBREEJ-LLIZZRELSA-L
MW401.29 g/mol
LogP-5.95
Rot. Bonds7

About disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate

disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate (PubChem CID 154824777) has the molecular formula C17H13N3Na2O6 and a molecular weight of 401.29 g/mol. Its IUPAC name is disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namedisodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate
PubChem CID154824777
Molecular FormulaC17H13N3Na2O6
Molecular Weight401.29 g/mol
Exact Mass401.06
IUPAC Namedisodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate
SMILESO=C([O-])CCNC(=O)c1cccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)c1.[Na+].[Na+]
InChIInChI=1S/C17H15N3O6.2Na/c21-14-5-4-12(9-13(14)17(25)26)20-19-11-3-1-2-10(8-11)16(24)18-7-6-15(22)23;;/h1-5,8-9,21H,6-7H2,(H,18,24)(H,22,23)(H,25,26);;/q;2*+1/p-2/b20-19+;;
InChIKeyQNMYOKUDHBREEJ-LLIZZRELSA-L
XLogP-5.95
TPSA154.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 5-5.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride
CID 173281834
5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid
CID 123486989
sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate
CID 135773251
3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid
CID 135853153
3-[(3-hydroxybenzoyl)amino]propanoic acid
CID 16773120
2-hydroxy-N-[3-[(3-hydroxybenzoyl)amino]propyl]benzamide
CID 51105782
sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate
CID 142689348
N-(2-benzamidoethyl)-2-hydroxy-5-nitrobenzamide
CID 72707126
10-[(2-hydroxybenzoyl)amino]decanoate
CID 145137506
N-[2-[(3-fluorobenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540166
azanium 8-[(2-hydroxybenzoyl)amino]octanoate
CID 171364107
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate?
The IUPAC name of disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate (CID 154824777) is disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate.
What is the SMILES notation for disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate?
The canonical SMILES for disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate is O=C([O-])CCNC(=O)c1cccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)c1.[Na+].[Na+].
What is the InChIKey of disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate?
The InChIKey is QNMYOKUDHBREEJ-LLIZZRELSA-L. The full InChI is InChI=1S/C17H15N3O6.2Na/c21-14-5-4-12(9-13(14)17(25)26)20-19-11-3-1-2-10(8-11)16(24)18-7-6-15(22)23;;/h1-5,8-9,21H,6-7H2,(H,18,24)(H,22,23)(H,25,26);;/q;2*+1/p-2/b20-19+;;.
What are the key properties of disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate?
disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate has a molecular weight of 401.29 g/mol, XLogP of -5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate is sourced from PubChem (CID 154824777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).