2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile

C19H22N2O — CID 125468985

IUPAC2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile
SMILESCCC(CC)[C@](O)(/C=C/c1ccccc1C#N)C1(C#N)CC1
InChIInChI=1S/C19H22N2O/c1-3-17(4-2)19(22,18(14-21)11-12-18)10-9-15-7-5-6-8-16(15)13-20/h5-10,17,22H,3-4,11-12H2,1-2H3/b10-9+/t19-/m1/s1
InChIKeyOMYFNPYPFIHXNH-JBVUFVISSA-N
MW294.40 g/mol
LogP4.04
Rot. Bonds6

About 2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile

2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile (PubChem CID 125468985) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile
PubChem CID125468985
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile
SMILESCCC(CC)[C@](O)(/C=C/c1ccccc1C#N)C1(C#N)CC1
InChIInChI=1S/C19H22N2O/c1-3-17(4-2)19(22,18(14-21)11-12-18)10-9-15-7-5-6-8-16(15)13-20/h5-10,17,22H,3-4,11-12H2,1-2H3/b10-9+/t19-/m1/s1
InChIKeyOMYFNPYPFIHXNH-JBVUFVISSA-N
XLogP4.04
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile
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2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile
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2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate
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2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile
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2-[(E)-2-cyanoethenyl]benzonitrile
CID 12698510
2-[2-(dimethylamino)ethenyl]benzonitrile
CID 54125819
ethyl 4-(2-cyanophenyl)but-3-enoate
CID 170795854
2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile
CID 79131068
2-(2-hydroxybutan-2-yl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 79129474
2-[(E)-3-oxoprop-1-enyl]benzonitrile
CID 19823346
2-[(E)-2-pyridazin-4-ylethenyl]benzonitrile
CID 97243628

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile?
The IUPAC name of 2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile (CID 125468985) is 2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile?
The canonical SMILES for 2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile is CCC(CC)[C@](O)(/C=C/c1ccccc1C#N)C1(C#N)CC1.
What is the InChIKey of 2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile?
The InChIKey is OMYFNPYPFIHXNH-JBVUFVISSA-N. The full InChI is InChI=1S/C19H22N2O/c1-3-17(4-2)19(22,18(14-21)11-12-18)10-9-15-7-5-6-8-16(15)13-20/h5-10,17,22H,3-4,11-12H2,1-2H3/b10-9+/t19-/m1/s1.
What are the key properties of 2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile?
2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile has a molecular weight of 294.40 g/mol, XLogP of 4.04, 6 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)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile is sourced from PubChem (CID 125468985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).