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

C11H11NO2 — CID 102169763

IUPAC2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile
SMILESN#CC[C@H]1COc2ccccc2[C@H]1O
InChIInChI=1S/C11H11NO2/c12-6-5-8-7-14-10-4-2-1-3-9(10)11(8)13/h1-4,8,11,13H,5,7H2/t8-,11-/m0/s1
InChIKeyKKYMLQAJIFCYIY-KWQFWETISA-N
MW189.21 g/mol
LogP1.64
Rot. Bonds1

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

2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile (PubChem CID 102169763) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile
PubChem CID102169763
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile
SMILESN#CC[C@H]1COc2ccccc2[C@H]1O
InChIInChI=1S/C11H11NO2/c12-6-5-8-7-14-10-4-2-1-3-9(10)11(8)13/h1-4,8,11,13H,5,7H2/t8-,11-/m0/s1
InChIKeyKKYMLQAJIFCYIY-KWQFWETISA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile
CID 102169767
2,3-dihydro-1-benzofuran-3-ol
CID 585896
3-(2,3-dihydro-1-benzofuran-3-yl)propanenitrile
CID 79229340
(4-amino-3,4-dihydro-2H-chromen-3-yl)methanol
CID 64814696
N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 167482693
[(4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-phenylmethanone
CID 140603866
2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile
CID 79226604
3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propanenitrile
CID 79226206
(3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 95359121
N,N-dimethyl-2,3-dihydro-1-benzofuran-3-amine
CID 45088771
(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene
CID 69084900
3-iodo-2,3-dihydro-1-benzofuran
CID 154708354

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile?
The IUPAC name of 2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile (CID 102169763) is 2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile is N#CC[C@H]1COc2ccccc2[C@H]1O.
What is the InChIKey of 2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile?
The InChIKey is KKYMLQAJIFCYIY-KWQFWETISA-N. The full InChI is InChI=1S/C11H11NO2/c12-6-5-8-7-14-10-4-2-1-3-9(10)11(8)13/h1-4,8,11,13H,5,7H2/t8-,11-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile?
2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile is sourced from PubChem (CID 102169763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).