(2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate

C11H7NO6S — CID 2345741

IUPAC(2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate
SMILESO=C(OCC(=O)c1cccs1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H7NO6S/c13-7(9-2-1-5-19-9)6-17-11(14)8-3-4-10(18-8)12(15)16/h1-5H,6H2
InChIKeyIQQSGGUFESWJGB-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.29
Rot. Bonds5

About (2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate (PubChem CID 2345741) has the molecular formula C11H7NO6S and a molecular weight of 281.24 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate
PubChem CID2345741
Molecular FormulaC11H7NO6S
Molecular Weight281.24 g/mol
Exact Mass281.00
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate
SMILESO=C(OCC(=O)c1cccs1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H7NO6S/c13-7(9-2-1-5-19-9)6-17-11(14)8-3-4-10(18-8)12(15)16/h1-5H,6H2
InChIKeyIQQSGGUFESWJGB-UHFFFAOYSA-N
XLogP2.29
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate (CID 2345741) is (2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate is O=C(OCC(=O)c1cccs1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate?
The InChIKey is IQQSGGUFESWJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO6S/c13-7(9-2-1-5-19-9)6-17-11(14)8-3-4-10(18-8)12(15)16/h1-5H,6H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate has a molecular weight of 281.24 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2345741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).