4-formyl-3-thiophen-2-ylbenzonitrile

C12H7NOS — CID 54376113

IUPAC4-formyl-3-thiophen-2-ylbenzonitrile
SMILESN#Cc1ccc(C=O)c(-c2cccs2)c1
InChIInChI=1S/C12H7NOS/c13-7-9-3-4-10(8-14)11(6-9)12-2-1-5-15-12/h1-6,8H
InChIKeyUWOYJOGIQVGYGY-UHFFFAOYSA-N
MW213.26 g/mol
LogP3.10
Rot. Bonds2

About 4-formyl-3-thiophen-2-ylbenzonitrile

4-formyl-3-thiophen-2-ylbenzonitrile (PubChem CID 54376113) has the molecular formula C12H7NOS and a molecular weight of 213.26 g/mol. Its IUPAC name is 4-formyl-3-thiophen-2-ylbenzonitrile.

Molecular Properties

Compound Name4-formyl-3-thiophen-2-ylbenzonitrile
PubChem CID54376113
Molecular FormulaC12H7NOS
Molecular Weight213.26 g/mol
Exact Mass213.02
IUPAC Name4-formyl-3-thiophen-2-ylbenzonitrile
SMILESN#Cc1ccc(C=O)c(-c2cccs2)c1
InChIInChI=1S/C12H7NOS/c13-7-9-3-4-10(8-14)11(6-9)12-2-1-5-15-12/h1-6,8H
InChIKeyUWOYJOGIQVGYGY-UHFFFAOYSA-N
XLogP3.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-3-thiophen-2-ylbenzonitrile?
The IUPAC name of 4-formyl-3-thiophen-2-ylbenzonitrile (CID 54376113) is 4-formyl-3-thiophen-2-ylbenzonitrile.
What is the SMILES notation for 4-formyl-3-thiophen-2-ylbenzonitrile?
The canonical SMILES for 4-formyl-3-thiophen-2-ylbenzonitrile is N#Cc1ccc(C=O)c(-c2cccs2)c1.
What is the InChIKey of 4-formyl-3-thiophen-2-ylbenzonitrile?
The InChIKey is UWOYJOGIQVGYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NOS/c13-7-9-3-4-10(8-14)11(6-9)12-2-1-5-15-12/h1-6,8H.
What are the key properties of 4-formyl-3-thiophen-2-ylbenzonitrile?
4-formyl-3-thiophen-2-ylbenzonitrile has a molecular weight of 213.26 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-3-thiophen-2-ylbenzonitrile is sourced from PubChem (CID 54376113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).