2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile

C12H15NO2 — CID 85303765

IUPAC2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile
SMILESCC(O)C(C)OC(C#N)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-9(14)10(2)15-12(8-13)11-6-4-3-5-7-11/h3-7,9-10,12,14H,1-2H3
InChIKeyRDFACLAALRTXSD-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.04
Rot. Bonds4

About 2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile

2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile (PubChem CID 85303765) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile
PubChem CID85303765
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile
SMILESCC(O)C(C)OC(C#N)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-9(14)10(2)15-12(8-13)11-6-4-3-5-7-11/h3-7,9-10,12,14H,1-2H3
InChIKeyRDFACLAALRTXSD-UHFFFAOYSA-N
XLogP2.04
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile
CID 103376100
2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile
CID 103376285
2-[hydroxy(phenyl)methoxy]-2-phenylacetonitrile
CID 70797697
2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile
CID 103376245
2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile
CID 103376363
2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid
CID 70080911
dimethyl (2R,3R,4R)-3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-4-(hydroxymethyl)pentanedioate
CID 177423283
(2R)-2-(2-methoxyethoxy)-2-phenylacetonitrile
CID 174633888
[(R)-cyano(phenyl)methyl] benzoate
CID 12617356
2-(3-hydroxybutan-2-yloxy)-2-(1,3-thiazol-5-yl)acetonitrile
CID 103376272
3-(3-hydroxybutan-2-yloxy)butan-2-yl 2,2-diphenylacetate
CID 141498905
[cyano(phenyl)methoxy]methanedithioic acid
CID 87730336

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile?
The IUPAC name of 2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile (CID 85303765) is 2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile.
What is the SMILES notation for 2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile?
The canonical SMILES for 2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile is CC(O)C(C)OC(C#N)c1ccccc1.
What is the InChIKey of 2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile?
The InChIKey is RDFACLAALRTXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(14)10(2)15-12(8-13)11-6-4-3-5-7-11/h3-7,9-10,12,14H,1-2H3.
What are the key properties of 2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile?
2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile has a molecular weight of 205.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile is sourced from PubChem (CID 85303765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).