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

C14H9N3O6S — CID 102192761

IUPAC5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1C(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C14H9N3O6S/c18-13-9-4-3-8(17(22)23)6-10(9)14(19)16(13)11(7-15(20)21)12-2-1-5-24-12/h1-6,11H,7H2
InChIKeyBHIANMQSSBILCK-UHFFFAOYSA-N
MW347.31 g/mol
LogP2.27
Rot. Bonds5

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

5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione (PubChem CID 102192761) has the molecular formula C14H9N3O6S and a molecular weight of 347.31 g/mol. Its IUPAC name is 5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione
PubChem CID102192761
Molecular FormulaC14H9N3O6S
Molecular Weight347.31 g/mol
Exact Mass347.02
IUPAC Name5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1C(C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C14H9N3O6S/c18-13-9-4-3-8(17(22)23)6-10(9)14(19)16(13)11(7-15(20)21)12-2-1-5-24-12/h1-6,11H,7H2
InChIKeyBHIANMQSSBILCK-UHFFFAOYSA-N
XLogP2.27
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 52.27
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione?
The IUPAC name of 5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione (CID 102192761) is 5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione?
The canonical SMILES for 5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1C(C[N+](=O)[O-])c1cccs1.
What is the InChIKey of 5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione?
The InChIKey is BHIANMQSSBILCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O6S/c18-13-9-4-3-8(17(22)23)6-10(9)14(19)16(13)11(7-15(20)21)12-2-1-5-24-12/h1-6,11H,7H2.
What are the key properties of 5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione?
5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione has a molecular weight of 347.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione is sourced from PubChem (CID 102192761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).