3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile

C19H18N2O — CID 125468968

IUPAC3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile
SMILESN#Cc1cccc(C#C[C@@](O)(C2CCCC2)C2(C#N)CC2)c1
InChIInChI=1S/C19H18N2O/c20-13-16-5-3-4-15(12-16)8-9-19(22,17-6-1-2-7-17)18(14-21)10-11-18/h3-5,12,17,22H,1-2,6-7,10-11H2/t19-/m1/s1
InChIKeyBWLQOLCEFZQKFW-LJQANCHMSA-N
MW290.37 g/mol
LogP3.13
Rot. Bonds2

About 3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile

3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile (PubChem CID 125468968) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile
PubChem CID125468968
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile
SMILESN#Cc1cccc(C#C[C@@](O)(C2CCCC2)C2(C#N)CC2)c1
InChIInChI=1S/C19H18N2O/c20-13-16-5-3-4-15(12-16)8-9-19(22,17-6-1-2-7-17)18(14-21)10-11-18/h3-5,12,17,22H,1-2,6-7,10-11H2/t19-/m1/s1
InChIKeyBWLQOLCEFZQKFW-LJQANCHMSA-N
XLogP3.13
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-3-(1-cyanocyclopropyl)-3-cyclopropyl-3-hydroxyprop-1-ynyl]benzoic acid
CID 125468788
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile
CID 125472340
3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile
CID 125469032
3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide
CID 125464754
1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile
CID 125472365
3-(3-cyanophenyl)prop-2-ynoic acid
CID 63639915
N-(3-cyanophenyl)-N,2,2-trimethylcyclopentane-1-carboxamide
CID 104917093
3-(1-hydroxycyclobutyl)benzonitrile
CID 141367616
3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile
CID 125426912
1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile
CID 80603503
3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid
CID 125468598

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile?
The IUPAC name of 3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile (CID 125468968) is 3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile.
What is the SMILES notation for 3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile?
The canonical SMILES for 3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile is N#Cc1cccc(C#C[C@@](O)(C2CCCC2)C2(C#N)CC2)c1.
What is the InChIKey of 3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile?
The InChIKey is BWLQOLCEFZQKFW-LJQANCHMSA-N. The full InChI is InChI=1S/C19H18N2O/c20-13-16-5-3-4-15(12-16)8-9-19(22,17-6-1-2-7-17)18(14-21)10-11-18/h3-5,12,17,22H,1-2,6-7,10-11H2/t19-/m1/s1.
What are the key properties of 3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile?
3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile has a molecular weight of 290.37 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile is sourced from PubChem (CID 125468968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).