3-(1-hydroxypropan-2-yloxy)benzonitrile

C10H11NO2 — CID 126975960

IUPAC3-(1-hydroxypropan-2-yloxy)benzonitrile
SMILESCC(CO)Oc1cccc(C#N)c1
InChIInChI=1S/C10H11NO2/c1-8(7-12)13-10-4-2-3-9(5-10)6-11/h2-5,8,12H,7H2,1H3
InChIKeyOQGYJEBLEINCLB-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.32
Rot. Bonds3

About 3-(1-hydroxypropan-2-yloxy)benzonitrile

3-(1-hydroxypropan-2-yloxy)benzonitrile (PubChem CID 126975960) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-(1-hydroxypropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name3-(1-hydroxypropan-2-yloxy)benzonitrile
PubChem CID126975960
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3-(1-hydroxypropan-2-yloxy)benzonitrile
SMILESCC(CO)Oc1cccc(C#N)c1
InChIInChI=1S/C10H11NO2/c1-8(7-12)13-10-4-2-3-9(5-10)6-11/h2-5,8,12H,7H2,1H3
InChIKeyOQGYJEBLEINCLB-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-(1-aminopropan-2-yloxy)benzonitrile
CID 82224541
2-(3-propan-2-ylphenoxy)propan-1-ol
CID 82075961
2-(3-aminophenoxy)propan-1-ol
CID 130503390
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-(difluoromethoxy)benzonitrile
CID 2736988
2-(3-cyanophenoxy)-N-methylpropanamide
CID 43085589
methyl 2-(3-cyanophenoxy)butanoate
CID 86007369
3-(3-cyanophenoxy)-2-methylpropanamide
CID 43312194
benzene;ethane;2-phenoxypropan-1-ol
CID 145115512
3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane
CID 178167710
ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile
CID 178167745
[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
CID 95931923

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropan-2-yloxy)benzonitrile?
The IUPAC name of 3-(1-hydroxypropan-2-yloxy)benzonitrile (CID 126975960) is 3-(1-hydroxypropan-2-yloxy)benzonitrile.
What is the SMILES notation for 3-(1-hydroxypropan-2-yloxy)benzonitrile?
The canonical SMILES for 3-(1-hydroxypropan-2-yloxy)benzonitrile is CC(CO)Oc1cccc(C#N)c1.
What is the InChIKey of 3-(1-hydroxypropan-2-yloxy)benzonitrile?
The InChIKey is OQGYJEBLEINCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-8(7-12)13-10-4-2-3-9(5-10)6-11/h2-5,8,12H,7H2,1H3.
What are the key properties of 3-(1-hydroxypropan-2-yloxy)benzonitrile?
3-(1-hydroxypropan-2-yloxy)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-(1-hydroxypropan-2-yloxy)benzonitrile is sourced from PubChem (CID 126975960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).