4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile

C20H15N3O — CID 122368589

IUPAC4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile
SMILESN#Cc1ccc(C(O)C(c2ccc(C#N)cc2)n2cccc2)cc1
InChIInChI=1S/C20H15N3O/c21-13-15-3-7-17(8-4-15)19(23-11-1-2-12-23)20(24)18-9-5-16(14-22)6-10-18/h1-12,19-20,24H
InChIKeyWBAMXYZVNROICO-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.55
Rot. Bonds4

About 4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile

4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile (PubChem CID 122368589) has the molecular formula C20H15N3O and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile
PubChem CID122368589
Molecular FormulaC20H15N3O
Molecular Weight313.36 g/mol
Exact Mass313.12
IUPAC Name4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile
SMILESN#Cc1ccc(C(O)C(c2ccc(C#N)cc2)n2cccc2)cc1
InChIInChI=1S/C20H15N3O/c21-13-15-3-7-17(8-4-15)19(23-11-1-2-12-23)20(24)18-9-5-16(14-22)6-10-18/h1-12,19-20,24H
InChIKeyWBAMXYZVNROICO-UHFFFAOYSA-N
XLogP3.55
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-[(R)-hydroxy-(4-hydroxyphenyl)methyl]benzonitrile
CID 125469519
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
CID 171891735
azane;benzene-1,4-dicarbonitrile
CID 174336566
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
CID 169008870
4-[(1R,2S)-1-hydroxy-2,4-diphenylbut-3-enyl]benzonitrile
CID 134938938
4-(4-cyanophenyl)-4-hydroxy-2-methylidene-3-phenylbutanoic acid
CID 143506400
4-hydroxybenzonitrile
CID 53435365
4-[2-(furan-3-yl)-1-hydroxyethyl]benzonitrile
CID 83172812
4-(1-cyano-2-hydroxypropyl)benzonitrile
CID 90078922

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile?
The IUPAC name of 4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile (CID 122368589) is 4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile?
The canonical SMILES for 4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile is N#Cc1ccc(C(O)C(c2ccc(C#N)cc2)n2cccc2)cc1.
What is the InChIKey of 4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile?
The InChIKey is WBAMXYZVNROICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O/c21-13-15-3-7-17(8-4-15)19(23-11-1-2-12-23)20(24)18-9-5-16(14-22)6-10-18/h1-12,19-20,24H.
What are the key properties of 4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile?
4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile has a molecular weight of 313.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanophenyl)-2-hydroxy-1-pyrrol-1-ylethyl]benzonitrile is sourced from PubChem (CID 122368589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).