sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate

C16H14N3NaO5 — CID 135773251

IUPACsodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate
SMILESCC(O)NC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)cc1.[Na+]
InChIInChI=1S/C16H15N3O5.Na/c1-9(20)17-15(22)10-2-4-11(5-3-10)18-19-12-6-7-14(21)13(8-12)16(23)24;/h2-9,20-21H,1H3,(H,17,22)(H,23,24);/q;+1/p-1/b19-18+;
InChIKeyIRKUYLLNNVUNBM-LTRPLHCISA-M
MW351.29 g/mol
LogP-1.76
Rot. Bonds5

About sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate

sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate (PubChem CID 135773251) has the molecular formula C16H14N3NaO5 and a molecular weight of 351.29 g/mol. Its IUPAC name is sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namesodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate
PubChem CID135773251
Molecular FormulaC16H14N3NaO5
Molecular Weight351.29 g/mol
Exact Mass351.08
IUPAC Namesodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate
SMILESCC(O)NC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)cc1.[Na+]
InChIInChI=1S/C16H15N3O5.Na/c1-9(20)17-15(22)10-2-4-11(5-3-10)18-19-12-6-7-14(21)13(8-12)16(23)24;/h2-9,20-21H,1H3,(H,17,22)(H,23,24);/q;+1/p-1/b19-18+;
InChIKeyIRKUYLLNNVUNBM-LTRPLHCISA-M
XLogP-1.76
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate
CID 122226545
sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride
CID 173281834
disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate
CID 154824777
5-[[4-[(4-amino-3-methylbenzoyl)amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 3022919
sodium;hydride;2-hydroxy-5-[(4-nitrophenyl)diazenyl]benzoic acid
CID 173234784
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid
CID 135860177
4-[(3,4-dihydroxyphenyl)diazenyl]-N-(4-ethenylphenyl)benzamide
CID 137158163
potassium 2-hydroxy-5-methylbenzoate
CID 67847974
CID 170854418
CID 170854418
5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 177409080
4-(4-formylphenyl)-N-(1-hydroxyethyl)benzamide
CID 174408230

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate?
The IUPAC name of sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate (CID 135773251) is sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate.
What is the SMILES notation for sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate?
The canonical SMILES for sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate is CC(O)NC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)cc1.[Na+].
What is the InChIKey of sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate?
The InChIKey is IRKUYLLNNVUNBM-LTRPLHCISA-M. The full InChI is InChI=1S/C16H15N3O5.Na/c1-9(20)17-15(22)10-2-4-11(5-3-10)18-19-12-6-7-14(21)13(8-12)16(23)24;/h2-9,20-21H,1H3,(H,17,22)(H,23,24);/q;+1/p-1/b19-18+;.
What are the key properties of sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate?
sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate has a molecular weight of 351.29 g/mol, XLogP of -1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate is sourced from PubChem (CID 135773251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).