2-hydroxy-2-indol-1-ylbutanenitrile

C12H12N2O — CID 22558329

IUPAC2-hydroxy-2-indol-1-ylbutanenitrile
SMILESCCC(O)(C#N)n1ccc2ccccc21
InChIInChI=1S/C12H12N2O/c1-2-12(15,9-13)14-8-7-10-5-3-4-6-11(10)14/h3-8,15H,2H2,1H3
InChIKeyJAJAOVXREKRGKA-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.22
Rot. Bonds2

About 2-hydroxy-2-indol-1-ylbutanenitrile

2-hydroxy-2-indol-1-ylbutanenitrile (PubChem CID 22558329) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-hydroxy-2-indol-1-ylbutanenitrile.

Molecular Properties

Compound Name2-hydroxy-2-indol-1-ylbutanenitrile
PubChem CID22558329
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-hydroxy-2-indol-1-ylbutanenitrile
SMILESCCC(O)(C#N)n1ccc2ccccc21
InChIInChI=1S/C12H12N2O/c1-2-12(15,9-13)14-8-7-10-5-3-4-6-11(10)14/h3-8,15H,2H2,1H3
InChIKeyJAJAOVXREKRGKA-UHFFFAOYSA-N
XLogP2.22
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-indol-1-ylpropane-1,1-diol
CID 71775328
acetonitrile;1-ethylindole
CID 91050746
2-hydroxy-2-indol-1-ylpropanoic acid
CID 21286278
2-indol-1-ylpropan-2-amine
CID 68539094
1-(2-methylbut-3-yn-2-yl)indole
CID 14613219
3-indol-1-yl-3-methylbutanimidamide
CID 90272000
1-ethylindole;propane
CID 91144409
1-(2-indol-1-ylphenyl)-2-methylpropan-2-ol
CID 70602665
bromoethane;1-methylindole
CID 90687414
N-(cyanomethyl)-2-indol-1-ylacetamide
CID 55220475
1-[(2S)-butan-2-yl]indole
CID 124507288
(2R)-2-benzyl-2-hydroxybutanenitrile
CID 124564557

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-indol-1-ylbutanenitrile?
The IUPAC name of 2-hydroxy-2-indol-1-ylbutanenitrile (CID 22558329) is 2-hydroxy-2-indol-1-ylbutanenitrile.
What is the SMILES notation for 2-hydroxy-2-indol-1-ylbutanenitrile?
The canonical SMILES for 2-hydroxy-2-indol-1-ylbutanenitrile is CCC(O)(C#N)n1ccc2ccccc21.
What is the InChIKey of 2-hydroxy-2-indol-1-ylbutanenitrile?
The InChIKey is JAJAOVXREKRGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-12(15,9-13)14-8-7-10-5-3-4-6-11(10)14/h3-8,15H,2H2,1H3.
What are the key properties of 2-hydroxy-2-indol-1-ylbutanenitrile?
2-hydroxy-2-indol-1-ylbutanenitrile has a molecular weight of 200.24 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-indol-1-ylbutanenitrile is sourced from PubChem (CID 22558329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).