5-(4-nitrophenyl)thiophene-2-carbaldehyde

C11H7NO3S — CID 4739601

IUPAC5-(4-nitrophenyl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H7NO3S/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H
InChIKeyJTCFVBWDULLQMJ-UHFFFAOYSA-N
MW233.25 g/mol
LogP3.14
Rot. Bonds3

About 5-(4-nitrophenyl)thiophene-2-carbaldehyde

5-(4-nitrophenyl)thiophene-2-carbaldehyde (PubChem CID 4739601) has the molecular formula C11H7NO3S and a molecular weight of 233.25 g/mol. Its IUPAC name is 5-(4-nitrophenyl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-nitrophenyl)thiophene-2-carbaldehyde
PubChem CID4739601
Molecular FormulaC11H7NO3S
Molecular Weight233.25 g/mol
Exact Mass233.01
IUPAC Name5-(4-nitrophenyl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H7NO3S/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H
InChIKeyJTCFVBWDULLQMJ-UHFFFAOYSA-N
XLogP3.14
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-nitrophenyl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(4-nitrophenyl)thiophene-2-carbaldehyde (CID 4739601) is 5-(4-nitrophenyl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(4-nitrophenyl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(4-nitrophenyl)thiophene-2-carbaldehyde is O=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 5-(4-nitrophenyl)thiophene-2-carbaldehyde?
The InChIKey is JTCFVBWDULLQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO3S/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H.
What are the key properties of 5-(4-nitrophenyl)thiophene-2-carbaldehyde?
5-(4-nitrophenyl)thiophene-2-carbaldehyde has a molecular weight of 233.25 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)thiophene-2-carbaldehyde is sourced from PubChem (CID 4739601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).