4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid

C9H5N3O5Se — CID 3555450

IUPAC4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid
SMILESO=C(O)c1n[se]nc1-c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H5N3O5Se/c13-6-2-1-4(12(16)17)3-5(6)7-8(9(14)15)11-18-10-7/h1-3,13H,(H,14,15)
InChIKeyLBGMWWHOBUTGRJ-UHFFFAOYSA-N
MW314.12 g/mol
LogP0.51
Rot. Bonds3

About 4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid

4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid (PubChem CID 3555450) has the molecular formula C9H5N3O5Se and a molecular weight of 314.12 g/mol. Its IUPAC name is 4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid
PubChem CID3555450
Molecular FormulaC9H5N3O5Se
Molecular Weight314.12 g/mol
Exact Mass314.94
IUPAC Name4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid
SMILESO=C(O)c1n[se]nc1-c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H5N3O5Se/c13-6-2-1-4(12(16)17)3-5(6)7-8(9(14)15)11-18-10-7/h1-3,13H,(H,14,15)
InChIKeyLBGMWWHOBUTGRJ-UHFFFAOYSA-N
XLogP0.51
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169401954
2-(4-bromophenyl)-4-nitrophenol
CID 15039807
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol
CID 137048656
2-hydroxy-5-(4-nitrophenyl)benzoic acid
CID 69207175
azane;2,4-dinitrophenol;hydrate
CID 174664401
2-(2-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 151467946
1-(2-chloro-4-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43381235
potassium 2-chloro-4-nitrophenol
CID 71150199
bis(4-nitrophthalic acid);zirconium
CID 5176883

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid?
The IUPAC name of 4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid (CID 3555450) is 4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid?
The canonical SMILES for 4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid is O=C(O)c1n[se]nc1-c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid?
The InChIKey is LBGMWWHOBUTGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O5Se/c13-6-2-1-4(12(16)17)3-5(6)7-8(9(14)15)11-18-10-7/h1-3,13H,(H,14,15).
What are the key properties of 4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid?
4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid has a molecular weight of 314.12 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid is sourced from PubChem (CID 3555450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).