3-(2-hydroxypropoxy)benzonitrile

C10H11NO2 — CID 54593211

IUPAC3-(2-hydroxypropoxy)benzonitrile
SMILESCC(O)COc1cccc(C#N)c1
InChIInChI=1S/C10H11NO2/c1-8(12)7-13-10-4-2-3-9(5-10)6-11/h2-5,8,12H,7H2,1H3
InChIKeyLNSDAKDPLKABPL-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.32
Rot. Bonds3

About 3-(2-hydroxypropoxy)benzonitrile

3-(2-hydroxypropoxy)benzonitrile (PubChem CID 54593211) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-(2-hydroxypropoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-hydroxypropoxy)benzonitrile
PubChem CID54593211
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3-(2-hydroxypropoxy)benzonitrile
SMILESCC(O)COc1cccc(C#N)c1
InChIInChI=1S/C10H11NO2/c1-8(12)7-13-10-4-2-3-9(5-10)6-11/h2-5,8,12H,7H2,1H3
InChIKeyLNSDAKDPLKABPL-UHFFFAOYSA-N
XLogP1.32
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-(3-cyanophenoxy)-2-methylpropanamide
CID 43312194
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
CID 43288704
3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile
CID 63901285
3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane
CID 178167710
ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile
CID 178167745
3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43289073
3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 63225286
3-[2-(2-chlorophenyl)-2-hydroxyethoxy]benzonitrile
CID 109414638
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile
CID 64604865
ethane;1-phenoxypropan-2-ol
CID 90926921

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropoxy)benzonitrile?
The IUPAC name of 3-(2-hydroxypropoxy)benzonitrile (CID 54593211) is 3-(2-hydroxypropoxy)benzonitrile.
What is the SMILES notation for 3-(2-hydroxypropoxy)benzonitrile?
The canonical SMILES for 3-(2-hydroxypropoxy)benzonitrile is CC(O)COc1cccc(C#N)c1.
What is the InChIKey of 3-(2-hydroxypropoxy)benzonitrile?
The InChIKey is LNSDAKDPLKABPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-8(12)7-13-10-4-2-3-9(5-10)6-11/h2-5,8,12H,7H2,1H3.
What are the key properties of 3-(2-hydroxypropoxy)benzonitrile?
3-(2-hydroxypropoxy)benzonitrile has a molecular weight of 177.20 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropoxy)benzonitrile is sourced from PubChem (CID 54593211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).