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

C11H7NO4S — CID 22027523

IUPAC2-nitro-3-thiophen-3-ylbenzoic acid
SMILESO=C(O)c1cccc(-c2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H7NO4S/c13-11(14)9-3-1-2-8(10(9)12(15)16)7-4-5-17-6-7/h1-6H,(H,13,14)
InChIKeyNXUGNPQUOAWPMH-UHFFFAOYSA-N
MW249.25 g/mol
LogP3.02
Rot. Bonds3

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

2-nitro-3-thiophen-3-ylbenzoic acid (PubChem CID 22027523) has the molecular formula C11H7NO4S and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-nitro-3-thiophen-3-ylbenzoic acid.

Molecular Properties

Compound Name2-nitro-3-thiophen-3-ylbenzoic acid
PubChem CID22027523
Molecular FormulaC11H7NO4S
Molecular Weight249.25 g/mol
Exact Mass249.01
IUPAC Name2-nitro-3-thiophen-3-ylbenzoic acid
SMILESO=C(O)c1cccc(-c2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H7NO4S/c13-11(14)9-3-1-2-8(10(9)12(15)16)7-4-5-17-6-7/h1-6H,(H,13,14)
InChIKeyNXUGNPQUOAWPMH-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 2-nitro-3-thiophen-3-ylbenzoic acid?
The IUPAC name of 2-nitro-3-thiophen-3-ylbenzoic acid (CID 22027523) is 2-nitro-3-thiophen-3-ylbenzoic acid.
What is the SMILES notation for 2-nitro-3-thiophen-3-ylbenzoic acid?
The canonical SMILES for 2-nitro-3-thiophen-3-ylbenzoic acid is O=C(O)c1cccc(-c2ccsc2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-thiophen-3-ylbenzoic acid?
The InChIKey is NXUGNPQUOAWPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4S/c13-11(14)9-3-1-2-8(10(9)12(15)16)7-4-5-17-6-7/h1-6H,(H,13,14).
What are the key properties of 2-nitro-3-thiophen-3-ylbenzoic acid?
2-nitro-3-thiophen-3-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 2-nitro-3-thiophen-3-ylbenzoic acid is sourced from PubChem (CID 22027523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).