2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile

C11H11NO2 — CID 54763538

IUPAC2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile
SMILESN#CC(O)[C@@H]1CCc2ccccc2O1
InChIInChI=1S/C11H11NO2/c12-7-9(13)11-6-5-8-3-1-2-4-10(8)14-11/h1-4,9,11,13H,5-6H2/t9?,11-/m0/s1
InChIKeyFTCDRCOZCYNXLG-UMJHXOGRSA-N
MW189.21 g/mol
LogP1.26
Rot. Bonds1

About 2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile

2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile (PubChem CID 54763538) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile
PubChem CID54763538
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile
SMILESN#CC(O)[C@@H]1CCc2ccccc2O1
InChIInChI=1S/C11H11NO2/c12-7-9(13)11-6-5-8-3-1-2-4-10(8)14-11/h1-4,9,11,13H,5-6H2/t9?,11-/m0/s1
InChIKeyFTCDRCOZCYNXLG-UMJHXOGRSA-N
XLogP1.26
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.26
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

(1R)-1-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enylamino)ethanol
CID 125486890
2-(1-ethoxyethyl)-3,4-dihydro-2H-chromene
CID 71175002
(2R)-2-[(2S)-oxiran-2-yl]-3,4-dihydro-2H-chromene
CID 102531823
azane;(2R)-2-methyl-3,4-dihydro-2H-chromene
CID 174522322
2-[[2-(3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol
CID 58409721
2-(oxetan-3-yl)-3,4-dihydro-2H-chromene
CID 175976158
2,3,4,5-tetrahydro-1-benzoxepin-2-ol
CID 118271774
2-phenyl-3,4-dihydro-2H-chromene
CID 157336431
(2S)-N-methyl-3,4-dihydro-2H-chromen-2-amine
CID 70116238
2-(3,4-dihydro-2H-chromen-2-yl)acetaldehyde
CID 54477156
2-[(2S)-3,4-dihydro-2H-chromen-2-yl]ethanol
CID 54393265
1-amino-3-(3,4-dihydro-2H-chromen-2-yloxy)propan-2-ol
CID 154341753

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile?
The IUPAC name of 2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile (CID 54763538) is 2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile.
What is the SMILES notation for 2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile?
The canonical SMILES for 2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile is N#CC(O)[C@@H]1CCc2ccccc2O1.
What is the InChIKey of 2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile?
The InChIKey is FTCDRCOZCYNXLG-UMJHXOGRSA-N. The full InChI is InChI=1S/C11H11NO2/c12-7-9(13)11-6-5-8-3-1-2-4-10(8)14-11/h1-4,9,11,13H,5-6H2/t9?,11-/m0/s1.
What are the key properties of 2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile?
2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyacetonitrile is sourced from PubChem (CID 54763538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).