3-nitro-4-thiophen-2-ylbenzoic acid

C11H7NO4S — CID 16768589

IUPAC3-nitro-4-thiophen-2-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7NO4S/c13-11(14)7-3-4-8(9(6-7)12(15)16)10-2-1-5-17-10/h1-6H,(H,13,14)
InChIKeyUFOOHRVZAIGRSF-UHFFFAOYSA-N
MW249.25 g/mol
LogP3.02
Rot. Bonds3

About 3-nitro-4-thiophen-2-ylbenzoic acid

3-nitro-4-thiophen-2-ylbenzoic acid (PubChem CID 16768589) has the molecular formula C11H7NO4S and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-nitro-4-thiophen-2-ylbenzoic acid.

Molecular Properties

Compound Name3-nitro-4-thiophen-2-ylbenzoic acid
PubChem CID16768589
Molecular FormulaC11H7NO4S
Molecular Weight249.25 g/mol
Exact Mass249.01
IUPAC Name3-nitro-4-thiophen-2-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7NO4S/c13-11(14)7-3-4-8(9(6-7)12(15)16)10-2-1-5-17-10/h1-6H,(H,13,14)
InChIKeyUFOOHRVZAIGRSF-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-thiophen-2-ylbenzoic acid?
The IUPAC name of 3-nitro-4-thiophen-2-ylbenzoic acid (CID 16768589) is 3-nitro-4-thiophen-2-ylbenzoic acid.
What is the SMILES notation for 3-nitro-4-thiophen-2-ylbenzoic acid?
The canonical SMILES for 3-nitro-4-thiophen-2-ylbenzoic acid is O=C(O)c1ccc(-c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-thiophen-2-ylbenzoic acid?
The InChIKey is UFOOHRVZAIGRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4S/c13-11(14)7-3-4-8(9(6-7)12(15)16)10-2-1-5-17-10/h1-6H,(H,13,14).
What are the key properties of 3-nitro-4-thiophen-2-ylbenzoic acid?
3-nitro-4-thiophen-2-ylbenzoic 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 3-nitro-4-thiophen-2-ylbenzoic acid is sourced from PubChem (CID 16768589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).