3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

C13H11NO4S — CID 25210476

IUPAC3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)
InChIKeyIHKCOKRMJRDWAL-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.34
Rot. Bonds5

About 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid (PubChem CID 25210476) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
PubChem CID25210476
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)
InChIKeyIHKCOKRMJRDWAL-UHFFFAOYSA-N
XLogP3.34
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.34
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-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid (CID 25210476) is 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid?
The InChIKey is IHKCOKRMJRDWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16).
What are the key properties of 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid?
3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid has a molecular weight of 277.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 25210476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).