1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile

C13H17NO — CID 125472418

IUPAC1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile
SMILESC#C[C@@](O)(C1CCCCC1)C1(C#N)CC1
InChIInChI=1S/C13H17NO/c1-2-13(15,12(10-14)8-9-12)11-6-4-3-5-7-11/h1,11,15H,3-9H2/t13-/m1/s1
InChIKeyYRWOGZACALWYJE-CYBMUJFWSA-N
MW203.28 g/mol
LogP2.23
Rot. Bonds2

About 1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile

1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile (PubChem CID 125472418) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile
PubChem CID125472418
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile
SMILESC#C[C@@](O)(C1CCCCC1)C1(C#N)CC1
InChIInChI=1S/C13H17NO/c1-2-13(15,12(10-14)8-9-12)11-6-4-3-5-7-11/h1,11,15H,3-9H2/t13-/m1/s1
InChIKeyYRWOGZACALWYJE-CYBMUJFWSA-N
XLogP2.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile
CID 125472340
3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile
CID 125468968
4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid
CID 125468892
1-(1-cyclohexyl-1-hydroxyethyl)-4-propylcyclohexane-1-carbonitrile
CID 114795078
4-[(3R)-3-(1-cyanocyclopropyl)-3-cyclopropyl-3-hydroxyprop-1-ynyl]benzoic acid
CID 125468788
1-(1-cyclohexyl-1-hydroxyethyl)-3-ethylcyclopentane-1-carbonitrile
CID 114795076
1-(1-hydroxy-1-piperidin-3-ylethyl)cyclopropane-1-carbonitrile
CID 130513199
1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile
CID 125472369
1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile
CID 125470078
1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile
CID 118671494
1-(1-hydroxy-1-pyrrolidin-2-ylethyl)cyclopropane-1-carbonitrile
CID 130900729
(2R)-2-cyclohexylbut-3-yn-2-amine
CID 143939589

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile (CID 125472418) is 1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile is C#C[C@@](O)(C1CCCCC1)C1(C#N)CC1.
What is the InChIKey of 1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile?
The InChIKey is YRWOGZACALWYJE-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-13(15,12(10-14)8-9-12)11-6-4-3-5-7-11/h1,11,15H,3-9H2/t13-/m1/s1.
What are the key properties of 1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile?
1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile has a molecular weight of 203.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 125472418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).