(2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile

C10H11NO3 — CID 94842584

IUPAC(2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile
SMILESCOc1cc(OC)cc([C@H](O)C#N)c1
InChIInChI=1S/C10H11NO3/c1-13-8-3-7(10(12)6-11)4-9(5-8)14-2/h3-5,10,12H,1-2H3/t10-/m1/s1
InChIKeyZWGBEAKJEFVQPW-SNVBAGLBSA-N
MW193.20 g/mol
LogP1.26
Rot. Bonds3

About (2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile

(2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile (PubChem CID 94842584) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile
PubChem CID94842584
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name(2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile
SMILESCOc1cc(OC)cc([C@H](O)C#N)c1
InChIInChI=1S/C10H11NO3/c1-13-8-3-7(10(12)6-11)4-9(5-8)14-2/h3-5,10,12H,1-2H3/t10-/m1/s1
InChIKeyZWGBEAKJEFVQPW-SNVBAGLBSA-N
XLogP1.26
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870525
2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile
CID 54380272
2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile
CID 79413244
methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate
CID 121013498
1-(3,5-dimethoxyphenyl)propan-1-ol
CID 42957590
3-(difluoromethyl)-5-methoxybenzonitrile
CID 68719258
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
1-(3,5-dimethoxyphenyl)-2-methoxyethanol
CID 79567115
2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile
CID 169441383
1-[(3,5-dimethoxyphenyl)-methoxymethyl]-3,5-dimethoxybenzene
CID 126607837
1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457152
phosphane;1,3,5-trimethoxybenzene
CID 175232895

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile?
The IUPAC name of (2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile (CID 94842584) is (2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile.
What is the SMILES notation for (2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile?
The canonical SMILES for (2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile is COc1cc(OC)cc([C@H](O)C#N)c1.
What is the InChIKey of (2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile?
The InChIKey is ZWGBEAKJEFVQPW-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H11NO3/c1-13-8-3-7(10(12)6-11)4-9(5-8)14-2/h3-5,10,12H,1-2H3/t10-/m1/s1.
What are the key properties of (2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile?
(2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile has a molecular weight of 193.20 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile is sourced from PubChem (CID 94842584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).