3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile

C12H7NO2S — CID 53219924

IUPAC3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile
SMILESN#Cc1cc(O)cc(-c2ccc(C=O)s2)c1
InChIInChI=1S/C12H7NO2S/c13-6-8-3-9(5-10(15)4-8)12-2-1-11(7-14)16-12/h1-5,7,15H
InChIKeyRAGRECQIMVMSLG-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.80
Rot. Bonds2

About 3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile

3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile (PubChem CID 53219924) has the molecular formula C12H7NO2S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile.

Molecular Properties

Compound Name3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile
PubChem CID53219924
Molecular FormulaC12H7NO2S
Molecular Weight229.26 g/mol
Exact Mass229.02
IUPAC Name3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile
SMILESN#Cc1cc(O)cc(-c2ccc(C=O)s2)c1
InChIInChI=1S/C12H7NO2S/c13-6-8-3-9(5-10(15)4-8)12-2-1-11(7-14)16-12/h1-5,7,15H
InChIKeyRAGRECQIMVMSLG-UHFFFAOYSA-N
XLogP2.80
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chloro-5-hydroxyphenyl)thiophene-2-carbaldehyde
CID 53221262
5-(5-formylthiophen-2-yl)-2-hydroxybenzonitrile
CID 53219922
5-(4-fluoro-3-hydroxyphenyl)thiophene-2-carbaldehyde
CID 53219351
5-[2,4,5-tris(5-formylthiophen-2-yl)phenyl]thiophene-2-carbaldehyde
CID 170901047
5-(3,4,5-trifluorophenyl)thiophene-2-carbaldehyde
CID 62812029
5-thiophen-3-ylthiophene-2-carbaldehyde
CID 4674816
5-[2-(4-fluoro-3-hydroxyphenyl)-4-hydroxyphenyl]thiophene-2-carbaldehyde
CID 123472518
3-(4-fluorophenyl)-5-hydroxybenzonitrile
CID 53219839
5-(3,4-difluorophenyl)thiophene-2-carbaldehyde
CID 43153943
5-[4-(hydroxymethyl)phenyl]thiophene-2-carbaldehyde
CID 23080398
5-(furan-3-yl)thiophene-2-carbaldehyde
CID 141362876
4-(5-formylthiophen-2-yl)benzamide
CID 87324146

Frequently Asked Questions

What is the IUPAC name of 3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile?
The IUPAC name of 3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile (CID 53219924) is 3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile.
What is the SMILES notation for 3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile?
The canonical SMILES for 3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile is N#Cc1cc(O)cc(-c2ccc(C=O)s2)c1.
What is the InChIKey of 3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile?
The InChIKey is RAGRECQIMVMSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2S/c13-6-8-3-9(5-10(15)4-8)12-2-1-11(7-14)16-12/h1-5,7,15H.
What are the key properties of 3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile?
3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile has a molecular weight of 229.26 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formylthiophen-2-yl)-5-hydroxybenzonitrile is sourced from PubChem (CID 53219924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).