4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile

C14H12N2O2 — CID 31094678

IUPAC4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
SMILESCn1cccc1C(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H12N2O2/c1-16-8-2-3-13(16)14(17)10-18-12-6-4-11(9-15)5-7-12/h2-8H,10H2,1H3
InChIKeyIELHHHQBVKACNH-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.16
Rot. Bonds4

About 4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile

4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile (PubChem CID 31094678) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
PubChem CID31094678
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
SMILESCn1cccc1C(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H12N2O2/c1-16-8-2-3-13(16)14(17)10-18-12-6-4-11(9-15)5-7-12/h2-8H,10H2,1H3
InChIKeyIELHHHQBVKACNH-UHFFFAOYSA-N
XLogP2.16
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone
CID 31393044
4-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]phenyl]butan-2-one
CID 60623475
2-(3,5-dimethoxyphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 43411982
2-(3,4-dichlorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 60624435
4-[2-(1-methylpyrrol-3-yl)-2-oxoethoxy]benzonitrile
CID 31411184
2-(3-acetylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 60626481
2-(3-ethoxyphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 55060707
2-(4-cyanophenoxy)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 42995448
4-[2-(2-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 2440861
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
4-[4-[2-oxo-2-(4-propylphenyl)ethoxy]phenyl]benzonitrile
CID 7670213
4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
CID 7818595

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile (CID 31094678) is 4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile is Cn1cccc1C(=O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile?
The InChIKey is IELHHHQBVKACNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-16-8-2-3-13(16)14(17)10-18-12-6-4-11(9-15)5-7-12/h2-8H,10H2,1H3.
What are the key properties of 4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile?
4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile has a molecular weight of 240.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 31094678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).