2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid

C7H4N2O7S — CID 169355762

IUPAC2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid
SMILESO=C=Nc1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1O
InChIInChI=1S/C7H4N2O7S/c10-3-8-5-1-4(9(12)13)2-6(7(5)11)17(14,15)16/h1-2,11H,(H,14,15,16)
InChIKeyXUAITIFALRXEPS-UHFFFAOYSA-N
MW260.18 g/mol
LogP0.51
Rot. Bonds3

About 2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid

2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid (PubChem CID 169355762) has the molecular formula C7H4N2O7S and a molecular weight of 260.18 g/mol. Its IUPAC name is 2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid
PubChem CID169355762
Molecular FormulaC7H4N2O7S
Molecular Weight260.18 g/mol
Exact Mass259.97
IUPAC Name2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid
SMILESO=C=Nc1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1O
InChIInChI=1S/C7H4N2O7S/c10-3-8-5-1-4(9(12)13)2-6(7(5)11)17(14,15)16/h1-2,11H,(H,14,15,16)
InChIKeyXUAITIFALRXEPS-UHFFFAOYSA-N
XLogP0.51
TPSA147.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid?
The IUPAC name of 2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid (CID 169355762) is 2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid?
The canonical SMILES for 2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid is O=C=Nc1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid?
The InChIKey is XUAITIFALRXEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O7S/c10-3-8-5-1-4(9(12)13)2-6(7(5)11)17(14,15)16/h1-2,11H,(H,14,15,16).
What are the key properties of 2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid?
2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid has a molecular weight of 260.18 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 169355762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).