5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde

C9H4N2O5S2 — CID 88839810

IUPAC5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2scc([N+](=O)[O-])c2[N+](=O)[O-])s1
InChIInChI=1S/C9H4N2O5S2/c12-3-5-1-2-7(18-5)9-8(11(15)16)6(4-17-9)10(13)14/h1-4H
InChIKeyPMCGWYXYAOPJDH-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.11
Rot. Bonds4

About 5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde

5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde (PubChem CID 88839810) has the molecular formula C9H4N2O5S2 and a molecular weight of 284.27 g/mol. Its IUPAC name is 5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde
PubChem CID88839810
Molecular FormulaC9H4N2O5S2
Molecular Weight284.27 g/mol
Exact Mass283.96
IUPAC Name5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2scc([N+](=O)[O-])c2[N+](=O)[O-])s1
InChIInChI=1S/C9H4N2O5S2/c12-3-5-1-2-7(18-5)9-8(11(15)16)6(4-17-9)10(13)14/h1-4H
InChIKeyPMCGWYXYAOPJDH-UHFFFAOYSA-N
XLogP3.11
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde (CID 88839810) is 5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde is O=Cc1ccc(-c2scc([N+](=O)[O-])c2[N+](=O)[O-])s1.
What is the InChIKey of 5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde?
The InChIKey is PMCGWYXYAOPJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2O5S2/c12-3-5-1-2-7(18-5)9-8(11(15)16)6(4-17-9)10(13)14/h1-4H.
What are the key properties of 5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde?
5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde has a molecular weight of 284.27 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dinitrothiophen-2-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 88839810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).