2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile

C16H18N2 — CID 154101832

IUPAC2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile
SMILESCCC(C#N)(CC)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C16H18N2/c1-3-16(4-2,13-17)14-7-9-15(10-8-14)18-11-5-6-12-18/h5-12H,3-4H2,1-2H3
InChIKeyLMFZOLSUZRSCFQ-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.06
Rot. Bonds4

About 2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile

2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile (PubChem CID 154101832) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile
PubChem CID154101832
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile
SMILESCCC(C#N)(CC)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C16H18N2/c1-3-16(4-2,13-17)14-7-9-15(10-8-14)18-11-5-6-12-18/h5-12H,3-4H2,1-2H3
InChIKeyLMFZOLSUZRSCFQ-UHFFFAOYSA-N
XLogP4.06
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile?
The IUPAC name of 2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile (CID 154101832) is 2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile.
What is the SMILES notation for 2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile?
The canonical SMILES for 2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile is CCC(C#N)(CC)c1ccc(-n2cccc2)cc1.
What is the InChIKey of 2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile?
The InChIKey is LMFZOLSUZRSCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-3-16(4-2,13-17)14-7-9-15(10-8-14)18-11-5-6-12-18/h5-12H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile?
2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile has a molecular weight of 238.33 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(4-pyrrol-1-ylphenyl)butanenitrile is sourced from PubChem (CID 154101832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).