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

C10H11NO — CID 125472340

IUPAC1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile
SMILESC#C[C@@](O)(C1CC1)C1(C#N)CC1
InChIInChI=1S/C10H11NO/c1-2-10(12,8-3-4-8)9(7-11)5-6-9/h1,8,12H,3-6H2/t10-/m1/s1
InChIKeySTYWOYSKWAMZQO-SNVBAGLBSA-N
MW161.20 g/mol
LogP1.06
Rot. Bonds2

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

1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile (PubChem CID 125472340) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile
PubChem CID125472340
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile
SMILESC#C[C@@](O)(C1CC1)C1(C#N)CC1
InChIInChI=1S/C10H11NO/c1-2-10(12,8-3-4-8)9(7-11)5-6-9/h1,8,12H,3-6H2/t10-/m1/s1
InChIKeySTYWOYSKWAMZQO-SNVBAGLBSA-N
XLogP1.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.06
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-cyclohexyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile
CID 125472418
4-[(3R)-3-(1-cyanocyclopropyl)-3-cyclopropyl-3-hydroxyprop-1-ynyl]benzoic acid
CID 125468788
4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid
CID 125468892
3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile
CID 125468968
1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile
CID 125472369
1-(1-cyclopropyl-1-hydroxyethyl)-4-propylcyclohexane-1-carbonitrile
CID 79130626
1-(1-hydroxy-1-piperidin-3-ylethyl)cyclopropane-1-carbonitrile
CID 130513199
1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile
CID 125470078
2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 79132640
1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile
CID 118671494
1-(1-hydroxy-1-pyrrolidin-2-ylethyl)cyclopropane-1-carbonitrile
CID 130900729
1-(2-hydroxybutan-2-yl)-4-methylcyclohexane-1-carbonitrile
CID 79129884

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile (CID 125472340) is 1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile is C#C[C@@](O)(C1CC1)C1(C#N)CC1.
What is the InChIKey of 1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile?
The InChIKey is STYWOYSKWAMZQO-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H11NO/c1-2-10(12,8-3-4-8)9(7-11)5-6-9/h1,8,12H,3-6H2/t10-/m1/s1.
What are the key properties of 1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile?
1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile has a molecular weight of 161.20 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 125472340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).