3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile

C11H8N2OS — CID 1491223

IUPAC3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile
SMILESN#CCC(=O)c1sccc1-n1cccc1
InChIInChI=1S/C11H8N2OS/c12-5-3-10(14)11-9(4-8-15-11)13-6-1-2-7-13/h1-2,4,6-8H,3H2
InChIKeyOEPSCFGAQZUCOE-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.64
Rot. Bonds3

About 3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile

3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile (PubChem CID 1491223) has the molecular formula C11H8N2OS and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile.

Molecular Properties

Compound Name3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile
PubChem CID1491223
Molecular FormulaC11H8N2OS
Molecular Weight216.26 g/mol
Exact Mass216.04
IUPAC Name3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile
SMILESN#CCC(=O)c1sccc1-n1cccc1
InChIInChI=1S/C11H8N2OS/c12-5-3-10(14)11-9(4-8-15-11)13-6-1-2-7-13/h1-2,4,6-8H,3H2
InChIKeyOEPSCFGAQZUCOE-UHFFFAOYSA-N
XLogP2.64
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile?
The IUPAC name of 3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile (CID 1491223) is 3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile.
What is the SMILES notation for 3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile?
The canonical SMILES for 3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile is N#CCC(=O)c1sccc1-n1cccc1.
What is the InChIKey of 3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile?
The InChIKey is OEPSCFGAQZUCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS/c12-5-3-10(14)11-9(4-8-15-11)13-6-1-2-7-13/h1-2,4,6-8H,3H2.
What are the key properties of 3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile?
3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile has a molecular weight of 216.26 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(3-pyrrol-1-ylthiophen-2-yl)propanenitrile is sourced from PubChem (CID 1491223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).