2-(3-nitrophenyl)thiophene-3-carboxylic acid

C11H7NO4S — CID 22177209

IUPAC2-(3-nitrophenyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H7NO4S/c13-11(14)9-4-5-17-10(9)7-2-1-3-8(6-7)12(15)16/h1-6H,(H,13,14)
InChIKeyZYJKCENFWKCHFP-UHFFFAOYSA-N
MW249.25 g/mol
LogP3.02
Rot. Bonds3

About 2-(3-nitrophenyl)thiophene-3-carboxylic acid

2-(3-nitrophenyl)thiophene-3-carboxylic acid (PubChem CID 22177209) has the molecular formula C11H7NO4S and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-(3-nitrophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-nitrophenyl)thiophene-3-carboxylic acid
PubChem CID22177209
Molecular FormulaC11H7NO4S
Molecular Weight249.25 g/mol
Exact Mass249.01
IUPAC Name2-(3-nitrophenyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H7NO4S/c13-11(14)9-4-5-17-10(9)7-2-1-3-8(6-7)12(15)16/h1-6H,(H,13,14)
InChIKeyZYJKCENFWKCHFP-UHFFFAOYSA-N
XLogP3.02
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-nitrophenyl)thiophene-3-carboxylic 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-(3-nitrophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(3-nitrophenyl)thiophene-3-carboxylic acid (CID 22177209) is 2-(3-nitrophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3-nitrophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(3-nitrophenyl)thiophene-3-carboxylic acid is O=C(O)c1ccsc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)thiophene-3-carboxylic acid?
The InChIKey is ZYJKCENFWKCHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4S/c13-11(14)9-4-5-17-10(9)7-2-1-3-8(6-7)12(15)16/h1-6H,(H,13,14).
What are the key properties of 2-(3-nitrophenyl)thiophene-3-carboxylic acid?
2-(3-nitrophenyl)thiophene-3-carboxylic acid has a molecular weight of 249.25 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 22177209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).