3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid

C8H8N2O7S — CID 3762248

IUPAC3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H8N2O7S/c1-4(11)9-6-2-5(18(15,16)17)3-7(8(6)12)10(13)14/h2-3,12H,1H3,(H,9,11)(H,15,16,17)
InChIKeyLGRLLEACBHQPTE-UHFFFAOYSA-N
MW276.23 g/mol
LogP0.51
Rot. Bonds3

About 3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid

3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid (PubChem CID 3762248) has the molecular formula C8H8N2O7S and a molecular weight of 276.23 g/mol. Its IUPAC name is 3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid
PubChem CID3762248
Molecular FormulaC8H8N2O7S
Molecular Weight276.23 g/mol
Exact Mass276.01
IUPAC Name3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H8N2O7S/c1-4(11)9-6-2-5(18(15,16)17)3-7(8(6)12)10(13)14/h2-3,12H,1H3,(H,9,11)(H,15,16,17)
InChIKeyLGRLLEACBHQPTE-UHFFFAOYSA-N
XLogP0.51
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-acetamido-4-hydroxy-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 3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid?
The IUPAC name of 3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid (CID 3762248) is 3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid?
The canonical SMILES for 3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid is CC(=O)Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid?
The InChIKey is LGRLLEACBHQPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O7S/c1-4(11)9-6-2-5(18(15,16)17)3-7(8(6)12)10(13)14/h2-3,12H,1H3,(H,9,11)(H,15,16,17).
What are the key properties of 3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid?
3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid has a molecular weight of 276.23 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 3762248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).