3-methoxy-2-(oxan-4-yloxy)benzonitrile

C13H15NO3 — CID 117338061

IUPAC3-methoxy-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cccc(C#N)c1OC1CCOCC1
InChIInChI=1S/C13H15NO3/c1-15-12-4-2-3-10(9-14)13(12)17-11-5-7-16-8-6-11/h2-4,11H,5-8H2,1H3
InChIKeyIVOSSJLUHLAVNG-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.12
Rot. Bonds3

About 3-methoxy-2-(oxan-4-yloxy)benzonitrile

3-methoxy-2-(oxan-4-yloxy)benzonitrile (PubChem CID 117338061) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-methoxy-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-(oxan-4-yloxy)benzonitrile
PubChem CID117338061
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-methoxy-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cccc(C#N)c1OC1CCOCC1
InChIInChI=1S/C13H15NO3/c1-15-12-4-2-3-10(9-14)13(12)17-11-5-7-16-8-6-11/h2-4,11H,5-8H2,1H3
InChIKeyIVOSSJLUHLAVNG-UHFFFAOYSA-N
XLogP2.12
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyloxy-3-methoxybenzonitrile
CID 117309455
2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile
CID 117370390
5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile
CID 67114576
3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile
CID 117052872
3-methoxy-2-(thian-3-yloxy)benzonitrile
CID 117376744
2-[3-methoxy-2-(oxan-4-yloxy)phenyl]propan-2-amine
CID 117417903
2-cyclopentyloxy-3,4-dimethoxybenzonitrile
CID 18470646
2-[3-methoxy-2-(oxan-4-yloxy)phenyl]piperidine
CID 117470804
ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile
CID 144718283
[2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid
CID 137406249
2-[3-methoxy-2-(oxan-4-yloxy)phenyl]propan-1-ol
CID 117420074
N-(2-cyano-6-methoxyphenyl)oxane-4-sulfonamide
CID 107468277

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 3-methoxy-2-(oxan-4-yloxy)benzonitrile (CID 117338061) is 3-methoxy-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 3-methoxy-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 3-methoxy-2-(oxan-4-yloxy)benzonitrile is COc1cccc(C#N)c1OC1CCOCC1.
What is the InChIKey of 3-methoxy-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is IVOSSJLUHLAVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-15-12-4-2-3-10(9-14)13(12)17-11-5-7-16-8-6-11/h2-4,11H,5-8H2,1H3.
What are the key properties of 3-methoxy-2-(oxan-4-yloxy)benzonitrile?
3-methoxy-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 233.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 117338061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).