3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile

C15H14N2O — CID 125469032

IUPAC3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile
SMILESC[C@@](O)(/C=C/c1cccc(C#N)c1)C1(C#N)CC1
InChIInChI=1S/C15H14N2O/c1-14(18,15(11-17)7-8-15)6-5-12-3-2-4-13(9-12)10-16/h2-6,9,18H,7-8H2,1H3/b6-5+/t14-/m1/s1
InChIKeyKHOMFKCUVLCRGG-VBROQKIQSA-N
MW238.29 g/mol
LogP2.63
Rot. Bonds3

About 3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile

3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile (PubChem CID 125469032) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile
PubChem CID125469032
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile
SMILESC[C@@](O)(/C=C/c1cccc(C#N)c1)C1(C#N)CC1
InChIInChI=1S/C15H14N2O/c1-14(18,15(11-17)7-8-15)6-5-12-3-2-4-13(9-12)10-16/h2-6,9,18H,7-8H2,1H3/b6-5+/t14-/m1/s1
InChIKeyKHOMFKCUVLCRGG-VBROQKIQSA-N
XLogP2.63
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
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3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile
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(E)-3-(3-cyanophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
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3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile
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(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
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CID 174939368

Frequently Asked Questions

What is the IUPAC name of 3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile?
The IUPAC name of 3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile (CID 125469032) is 3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile is C[C@@](O)(/C=C/c1cccc(C#N)c1)C1(C#N)CC1.
What is the InChIKey of 3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile?
The InChIKey is KHOMFKCUVLCRGG-VBROQKIQSA-N. The full InChI is InChI=1S/C15H14N2O/c1-14(18,15(11-17)7-8-15)6-5-12-3-2-4-13(9-12)10-16/h2-6,9,18H,7-8H2,1H3/b6-5+/t14-/m1/s1.
What are the key properties of 3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile?
3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile has a molecular weight of 238.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile is sourced from PubChem (CID 125469032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).