1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile

C13H12N2O — CID 125472365

IUPAC1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile
SMILESC[C@@](O)(C#Cc1cccnc1)C1(C#N)CC1
InChIInChI=1S/C13H12N2O/c1-12(16,13(10-14)6-7-13)5-4-11-3-2-8-15-9-11/h2-3,8-9,16H,6-7H2,1H3/t12-/m1/s1
InChIKeyVKCDIAUZNUOBPW-GFCCVEGCSA-N
MW212.25 g/mol
LogP1.49
Rot. Bonds1

About 1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile

1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile (PubChem CID 125472365) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile
PubChem CID125472365
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile
SMILESC[C@@](O)(C#Cc1cccnc1)C1(C#N)CC1
InChIInChI=1S/C13H12N2O/c1-12(16,13(10-14)6-7-13)5-4-11-3-2-8-15-9-11/h2-3,8-9,16H,6-7H2,1H3/t12-/m1/s1
InChIKeyVKCDIAUZNUOBPW-GFCCVEGCSA-N
XLogP1.49
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile (CID 125472365) is 1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile is C[C@@](O)(C#Cc1cccnc1)C1(C#N)CC1.
What is the InChIKey of 1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile?
The InChIKey is VKCDIAUZNUOBPW-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H12N2O/c1-12(16,13(10-14)6-7-13)5-4-11-3-2-8-15-9-11/h2-3,8-9,16H,6-7H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile?
1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile has a molecular weight of 212.25 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 125472365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).