2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile

C20H16N2O — CID 125468933

IUPAC2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/[C@](O)(c1ccccc1)C1(C#N)CC1
InChIInChI=1S/C20H16N2O/c21-14-17-7-5-4-6-16(17)10-11-20(23,19(15-22)12-13-19)18-8-2-1-3-9-18/h1-11,23H,12-13H2/b11-10+/t20-/m0/s1
InChIKeyIUVSPFFCWVGMRN-CFGKVWFZSA-N
MW300.36 g/mol
LogP3.76
Rot. Bonds4

About 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile

2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile (PubChem CID 125468933) has the molecular formula C20H16N2O and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile
PubChem CID125468933
Molecular FormulaC20H16N2O
Molecular Weight300.36 g/mol
Exact Mass300.13
IUPAC Name2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/[C@](O)(c1ccccc1)C1(C#N)CC1
InChIInChI=1S/C20H16N2O/c21-14-17-7-5-4-6-16(17)10-11-20(23,19(15-22)12-13-19)18-8-2-1-3-9-18/h1-11,23H,12-13H2/b11-10+/t20-/m0/s1
InChIKeyIUVSPFFCWVGMRN-CFGKVWFZSA-N
XLogP3.76
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile
CID 125468985
2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid
CID 125468374
2-[(E)-2-cyanoethenyl]benzonitrile
CID 12698510
4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid
CID 125468810
1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile
CID 118671494
2-[(E)-3-oxoprop-1-enyl]benzonitrile
CID 19823346
4-[2-(2-cyanophenyl)ethenyl]piperazine-1-carboxylic acid
CID 173124105
1-[(E)-1-hydroxy-1,3-diphenylprop-2-enyl]cyclohexan-1-ol
CID 102581061
2-[2-(dimethylamino)ethenyl]benzonitrile
CID 54125819
2-[(Z)-2-bromo-2-phenylethenyl]benzonitrile
CID 10517136
2-(1-hydroxy-1-phenylethyl)-1,3-dihydroindene-2-carbonitrile
CID 79130749
2-[(E)-2-pyridazin-4-ylethenyl]benzonitrile
CID 97243628

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile?
The IUPAC name of 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile (CID 125468933) is 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile?
The canonical SMILES for 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile is N#Cc1ccccc1/C=C/[C@](O)(c1ccccc1)C1(C#N)CC1.
What is the InChIKey of 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile?
The InChIKey is IUVSPFFCWVGMRN-CFGKVWFZSA-N. The full InChI is InChI=1S/C20H16N2O/c21-14-17-7-5-4-6-16(17)10-11-20(23,19(15-22)12-13-19)18-8-2-1-3-9-18/h1-11,23H,12-13H2/b11-10+/t20-/m0/s1.
What are the key properties of 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile?
2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile has a molecular weight of 300.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile is sourced from PubChem (CID 125468933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).