3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile

C13H10N2O2 — CID 9112805

IUPAC3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C13H10N2O2/c14-8-10-3-1-4-11(7-10)17-9-13(16)12-5-2-6-15-12/h1-7,15H,9H2
InChIKeyYYSATWPPGVJVJM-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.15
Rot. Bonds4

About 3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile

3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile (PubChem CID 9112805) has the molecular formula C13H10N2O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile
PubChem CID9112805
Molecular FormulaC13H10N2O2
Molecular Weight226.24 g/mol
Exact Mass226.07
IUPAC Name3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C13H10N2O2/c14-8-10-3-1-4-11(7-10)17-9-13(16)12-5-2-6-15-12/h1-7,15H,9H2
InChIKeyYYSATWPPGVJVJM-UHFFFAOYSA-N
XLogP2.15
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile (CID 9112805) is 3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile is N#Cc1cccc(OCC(=O)c2ccc[nH]2)c1.
What is the InChIKey of 3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile?
The InChIKey is YYSATWPPGVJVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c14-8-10-3-1-4-11(7-10)17-9-13(16)12-5-2-6-15-12/h1-7,15H,9H2.
What are the key properties of 3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile?
3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile has a molecular weight of 226.24 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile is sourced from PubChem (CID 9112805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).