5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione

C14H8N2O5S — CID 127047238

IUPAC5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
SMILESO=C(Cc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O)c1cccs1
InChIInChI=1S/C14H8N2O5S/c17-11(12-2-1-3-22-12)5-7-4-8-9(6-10(7)16(20)21)14(19)15-13(8)18/h1-4,6H,5H2,(H,15,18,19)
InChIKeyATJNYNAPMCYONE-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.97
Rot. Bonds4

About 5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione

5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione (PubChem CID 127047238) has the molecular formula C14H8N2O5S and a molecular weight of 316.29 g/mol. Its IUPAC name is 5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
PubChem CID127047238
Molecular FormulaC14H8N2O5S
Molecular Weight316.29 g/mol
Exact Mass316.02
IUPAC Name5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
SMILESO=C(Cc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O)c1cccs1
InChIInChI=1S/C14H8N2O5S/c17-11(12-2-1-3-22-12)5-7-4-8-9(6-10(7)16(20)21)14(19)15-13(8)18/h1-4,6H,5H2,(H,15,18,19)
InChIKeyATJNYNAPMCYONE-UHFFFAOYSA-N
XLogP1.97
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione?
The IUPAC name of 5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione (CID 127047238) is 5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione?
The canonical SMILES for 5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione is O=C(Cc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O)c1cccs1.
What is the InChIKey of 5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione?
The InChIKey is ATJNYNAPMCYONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O5S/c17-11(12-2-1-3-22-12)5-7-4-8-9(6-10(7)16(20)21)14(19)15-13(8)18/h1-4,6H,5H2,(H,15,18,19).
What are the key properties of 5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione?
5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione has a molecular weight of 316.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione is sourced from PubChem (CID 127047238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).