2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile

C16H17NO2 — CID 103376285

IUPAC2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile
SMILESCC(O)C(C)OC(C#N)c1ccc2ccccc2c1
InChIInChI=1S/C16H17NO2/c1-11(18)12(2)19-16(10-17)15-8-7-13-5-3-4-6-14(13)9-15/h3-9,11-12,16,18H,1-2H3
InChIKeyTVMIUIMRPBLHJE-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.19
Rot. Bonds4

About 2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile

2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile (PubChem CID 103376285) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile
PubChem CID103376285
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile
SMILESCC(O)C(C)OC(C#N)c1ccc2ccccc2c1
InChIInChI=1S/C16H17NO2/c1-11(18)12(2)19-16(10-17)15-8-7-13-5-3-4-6-14(13)9-15/h3-9,11-12,16,18H,1-2H3
InChIKeyTVMIUIMRPBLHJE-UHFFFAOYSA-N
XLogP3.19
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile
CID 85303765
2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile
CID 103376100
(2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile
CID 100997633
(2R)-2-naphthalen-2-yl-2-phenylmethoxyacetonitrile
CID 94037815
2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
CID 171870416
[(R)-cyano(naphthalen-2-yl)methyl] diethyl phosphate
CID 71420194
2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile
CID 103376245
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
ethane;2-propan-2-ylnaphthalene
CID 142226111
naphthalen-2-ylmethanediol
CID 22496827
1-hydroxy-3-methyl-1-naphthalen-2-ylbutan-2-one
CID 23568525
bis(1-naphthalen-2-ylprop-2-ynyl) carbonate
CID 175442376

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile?
The IUPAC name of 2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile (CID 103376285) is 2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile.
What is the SMILES notation for 2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile?
The canonical SMILES for 2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile is CC(O)C(C)OC(C#N)c1ccc2ccccc2c1.
What is the InChIKey of 2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile?
The InChIKey is TVMIUIMRPBLHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11(18)12(2)19-16(10-17)15-8-7-13-5-3-4-6-14(13)9-15/h3-9,11-12,16,18H,1-2H3.
What are the key properties of 2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile?
2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile has a molecular weight of 255.32 g/mol, XLogP of 3.19, 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-naphthalen-2-ylacetonitrile is sourced from PubChem (CID 103376285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).