4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile

C15H16N2O — CID 46889764

IUPAC4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile
SMILESCCc1c[nH]c(CC)c1Oc1ccc(C#N)cc1
InChIInChI=1S/C15H16N2O/c1-3-12-10-17-14(4-2)15(12)18-13-7-5-11(9-16)6-8-13/h5-8,10,17H,3-4H2,1-2H3
InChIKeyXXYHXMUPGLKKGE-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.80
Rot. Bonds4

About 4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile

4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile (PubChem CID 46889764) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile.

Molecular Properties

Compound Name4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile
PubChem CID46889764
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile
SMILESCCc1c[nH]c(CC)c1Oc1ccc(C#N)cc1
InChIInChI=1S/C15H16N2O/c1-3-12-10-17-14(4-2)15(12)18-13-7-5-11(9-16)6-8-13/h5-8,10,17H,3-4H2,1-2H3
InChIKeyXXYHXMUPGLKKGE-UHFFFAOYSA-N
XLogP3.80
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[6-(4-cyanophenoxy)-1,3,4,5,7,8-hexafluoronaphthalen-2-yl]oxybenzonitrile
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4-[4-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethoxy]phenyl]benzonitrile
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(4-cyanophenyl) 2-(4-ethylphenyl)acetate
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4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
(4-cyanophenyl) propanoate
CID 643285
4-methoxy(13C)benzonitrile
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4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile?
The IUPAC name of 4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile (CID 46889764) is 4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile.
What is the SMILES notation for 4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile?
The canonical SMILES for 4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile is CCc1c[nH]c(CC)c1Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile?
The InChIKey is XXYHXMUPGLKKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-3-12-10-17-14(4-2)15(12)18-13-7-5-11(9-16)6-8-13/h5-8,10,17H,3-4H2,1-2H3.
What are the key properties of 4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile?
4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diethyl-1H-pyrrol-3-yl)oxy]benzonitrile is sourced from PubChem (CID 46889764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).