5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde

C9H5NO3S2 — CID 13498810

IUPAC5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2sccc2[N+](=O)[O-])s1
InChIInChI=1S/C9H5NO3S2/c11-5-6-1-2-8(15-6)9-7(10(12)13)3-4-14-9/h1-5H
InChIKeyMKZCBYQDMQNTCI-UHFFFAOYSA-N
MW239.28 g/mol
LogP3.20
Rot. Bonds3

About 5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde

5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde (PubChem CID 13498810) has the molecular formula C9H5NO3S2 and a molecular weight of 239.28 g/mol. Its IUPAC name is 5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde
PubChem CID13498810
Molecular FormulaC9H5NO3S2
Molecular Weight239.28 g/mol
Exact Mass238.97
IUPAC Name5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2sccc2[N+](=O)[O-])s1
InChIInChI=1S/C9H5NO3S2/c11-5-6-1-2-8(15-6)9-7(10(12)13)3-4-14-9/h1-5H
InChIKeyMKZCBYQDMQNTCI-UHFFFAOYSA-N
XLogP3.20
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitrothiophen-2-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde (CID 13498810) is 5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde is O=Cc1ccc(-c2sccc2[N+](=O)[O-])s1.
What is the InChIKey of 5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde?
The InChIKey is MKZCBYQDMQNTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO3S2/c11-5-6-1-2-8(15-6)9-7(10(12)13)3-4-14-9/h1-5H.
What are the key properties of 5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde?
5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde has a molecular weight of 239.28 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrothiophen-2-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 13498810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).