3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile

C13H9NO2S — CID 2797328

IUPAC3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile
SMILESN#Cc1sccc1COc1ccc(C=O)cc1
InChIInChI=1S/C13H9NO2S/c14-7-13-11(5-6-17-13)9-16-12-3-1-10(8-15)2-4-12/h1-6,8H,9H2
InChIKeyREEBWSYYNPPSKV-UHFFFAOYSA-N
MW243.29 g/mol
LogP3.01
Rot. Bonds4

About 3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile

3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile (PubChem CID 2797328) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile
PubChem CID2797328
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile
SMILESN#Cc1sccc1COc1ccc(C=O)cc1
InChIInChI=1S/C13H9NO2S/c14-7-13-11(5-6-17-13)9-16-12-3-1-10(8-15)2-4-12/h1-6,8H,9H2
InChIKeyREEBWSYYNPPSKV-UHFFFAOYSA-N
XLogP3.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile?
The IUPAC name of 3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile (CID 2797328) is 3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile is N#Cc1sccc1COc1ccc(C=O)cc1.
What is the InChIKey of 3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile?
The InChIKey is REEBWSYYNPPSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c14-7-13-11(5-6-17-13)9-16-12-3-1-10(8-15)2-4-12/h1-6,8H,9H2.
What are the key properties of 3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile?
3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile has a molecular weight of 243.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 2797328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).