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

C9H4N2O5S2 — CID 88838855

IUPAC2-(3,4-dinitrothiophen-2-yl)thiophene-3-carbaldehyde
SMILESO=Cc1ccsc1-c1scc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H4N2O5S2/c12-3-5-1-2-17-8(5)9-7(11(15)16)6(4-18-9)10(13)14/h1-4H
InChIKeyKNTSVOKTLAXTQE-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.11
Rot. Bonds4

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

2-(3,4-dinitrothiophen-2-yl)thiophene-3-carbaldehyde (PubChem CID 88838855) has the molecular formula C9H4N2O5S2 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(3,4-dinitrothiophen-2-yl)thiophene-3-carbaldehyde.

Molecular Properties

Compound Name2-(3,4-dinitrothiophen-2-yl)thiophene-3-carbaldehyde
PubChem CID88838855
Molecular FormulaC9H4N2O5S2
Molecular Weight284.27 g/mol
Exact Mass283.96
IUPAC Name2-(3,4-dinitrothiophen-2-yl)thiophene-3-carbaldehyde
SMILESO=Cc1ccsc1-c1scc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H4N2O5S2/c12-3-5-1-2-17-8(5)9-7(11(15)16)6(4-18-9)10(13)14/h1-4H
InChIKeyKNTSVOKTLAXTQE-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 2-(3,4-dinitrothiophen-2-yl)thiophene-3-carbaldehyde?
The IUPAC name of 2-(3,4-dinitrothiophen-2-yl)thiophene-3-carbaldehyde (CID 88838855) is 2-(3,4-dinitrothiophen-2-yl)thiophene-3-carbaldehyde.
What is the SMILES notation for 2-(3,4-dinitrothiophen-2-yl)thiophene-3-carbaldehyde?
The canonical SMILES for 2-(3,4-dinitrothiophen-2-yl)thiophene-3-carbaldehyde is O=Cc1ccsc1-c1scc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-(3,4-dinitrothiophen-2-yl)thiophene-3-carbaldehyde?
The InChIKey is KNTSVOKTLAXTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2O5S2/c12-3-5-1-2-17-8(5)9-7(11(15)16)6(4-18-9)10(13)14/h1-4H.
What are the key properties of 2-(3,4-dinitrothiophen-2-yl)thiophene-3-carbaldehyde?
2-(3,4-dinitrothiophen-2-yl)thiophene-3-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 2-(3,4-dinitrothiophen-2-yl)thiophene-3-carbaldehyde is sourced from PubChem (CID 88838855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).