2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene

C12H8N2O4S2 — CID 5469833

IUPAC2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene
SMILESO=[N+]([O-])C(=C/c1cccs1)/C(=C\c1cccs1)[N+](=O)[O-]
InChIInChI=1S/C12H8N2O4S2/c15-13(16)11(7-9-3-1-5-19-9)12(14(17)18)8-10-4-2-6-20-10/h1-8H/b11-7+,12-8+
InChIKeyHXXRASKNKHZSAG-MKICQXMISA-N
MW308.34 g/mol
LogP3.74
Rot. Bonds5

About 2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene

2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene (PubChem CID 5469833) has the molecular formula C12H8N2O4S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene.

Molecular Properties

Compound Name2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene
PubChem CID5469833
Molecular FormulaC12H8N2O4S2
Molecular Weight308.34 g/mol
Exact Mass307.99
IUPAC Name2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene
SMILESO=[N+]([O-])C(=C/c1cccs1)/C(=C\c1cccs1)[N+](=O)[O-]
InChIInChI=1S/C12H8N2O4S2/c15-13(16)11(7-9-3-1-5-19-9)12(14(17)18)8-10-4-2-6-20-10/h1-8H/b11-7+,12-8+
InChIKeyHXXRASKNKHZSAG-MKICQXMISA-N
XLogP3.74
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene?
The IUPAC name of 2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene (CID 5469833) is 2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene.
What is the SMILES notation for 2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene?
The canonical SMILES for 2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene is O=[N+]([O-])C(=C/c1cccs1)/C(=C\c1cccs1)[N+](=O)[O-].
What is the InChIKey of 2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene?
The InChIKey is HXXRASKNKHZSAG-MKICQXMISA-N. The full InChI is InChI=1S/C12H8N2O4S2/c15-13(16)11(7-9-3-1-5-19-9)12(14(17)18)8-10-4-2-6-20-10/h1-8H/b11-7+,12-8+.
What are the key properties of 2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene?
2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene has a molecular weight of 308.34 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene is sourced from PubChem (CID 5469833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).