3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde

C9H4N2O5S2 — CID 54547421

IUPAC3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde
SMILESO=Cc1sc(-c2cccs2)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H4N2O5S2/c12-4-6-7(10(13)14)8(11(15)16)9(18-6)5-2-1-3-17-5/h1-4H
InChIKeyZHMPNHQQIVEOAE-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.11
Rot. Bonds4

About 3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde

3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde (PubChem CID 54547421) has the molecular formula C9H4N2O5S2 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde
PubChem CID54547421
Molecular FormulaC9H4N2O5S2
Molecular Weight284.27 g/mol
Exact Mass283.96
IUPAC Name3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde
SMILESO=Cc1sc(-c2cccs2)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H4N2O5S2/c12-4-6-7(10(13)14)8(11(15)16)9(18-6)5-2-1-3-17-5/h1-4H
InChIKeyZHMPNHQQIVEOAE-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'}

Analyze 3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Formyl-3'-nitro-2,2'-bithiophene
CID 13498810
4-Nitro-5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde
CID 21515651
4-Nitro-5-(5-nitrothiophen-2-yl)thiophene-2-carbaldehyde
CID 21515652
3-(2-Formylthiophen-3-yl)-4,5-dinitrothiophene-2-carbaldehyde
CID 21515655
5-(3,5-Dinitrothiophen-2-yl)thiophene-2-carbaldehyde
CID 21515656
2-(3,4-Dinitrothiophen-2-yl)thiophene-3-carbaldehyde
CID 88838855
5-(3,4-Dinitrothiophen-2-yl)thiophene-2-carbaldehyde
CID 88839810
Bis(3-nitrothiophen-2-yl)methanone
CID 153848157

Frequently Asked Questions

What is the IUPAC name of 3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde?
The IUPAC name of 3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde (CID 54547421) is 3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde.
What is the SMILES notation for 3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde?
The canonical SMILES for 3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde is O=Cc1sc(-c2cccs2)c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde?
The InChIKey is ZHMPNHQQIVEOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2O5S2/c12-4-6-7(10(13)14)8(11(15)16)9(18-6)5-2-1-3-17-5/h1-4H.
What are the key properties of 3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde?
3,4-dinitro-5-thiophen-2-ylthiophene-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 3,4-dinitro-5-thiophen-2-ylthiophene-2-carbaldehyde is sourced from PubChem (CID 54547421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).