3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile

C17H18N2O3 — CID 2320395

IUPAC3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C17H18N2O3/c1-11-7-14(12(2)19(11)3)15(20)10-22-16-6-5-13(9-18)8-17(16)21-4/h5-8H,10H2,1-4H3
InChIKeyGKWFRNBJXOUAPY-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.78
Rot. Bonds5

About 3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile

3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile (PubChem CID 2320395) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile
PubChem CID2320395
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C17H18N2O3/c1-11-7-14(12(2)19(11)3)15(20)10-22-16-6-5-13(9-18)8-17(16)21-4/h5-8H,10H2,1-4H3
InChIKeyGKWFRNBJXOUAPY-UHFFFAOYSA-N
XLogP2.78
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile (CID 2320395) is 3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile is COc1cc(C#N)ccc1OCC(=O)c1cc(C)n(C)c1C.
What is the InChIKey of 3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile?
The InChIKey is GKWFRNBJXOUAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-7-14(12(2)19(11)3)15(20)10-22-16-6-5-13(9-18)8-17(16)21-4/h5-8H,10H2,1-4H3.
What are the key properties of 3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile?
3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile has a molecular weight of 298.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzonitrile is sourced from PubChem (CID 2320395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).