2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile

C14H17NO3 — CID 117370390

IUPAC2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile
SMILESCOc1cccc(CC#N)c1OC1CCOCC1
InChIInChI=1S/C14H17NO3/c1-16-13-4-2-3-11(5-8-15)14(13)18-12-6-9-17-10-7-12/h2-4,12H,5-7,9-10H2,1H3
InChIKeyFSJYZMMMDYEYKV-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.32
Rot. Bonds4

About 2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile

2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile (PubChem CID 117370390) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile
PubChem CID117370390
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile
SMILESCOc1cccc(CC#N)c1OC1CCOCC1
InChIInChI=1S/C14H17NO3/c1-16-13-4-2-3-11(5-8-15)14(13)18-12-6-9-17-10-7-12/h2-4,12H,5-7,9-10H2,1H3
InChIKeyFSJYZMMMDYEYKV-UHFFFAOYSA-N
XLogP2.32
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-(oxan-4-yloxy)benzonitrile
CID 117338061
[3-methoxy-2-(oxolan-3-yloxy)phenyl]methanol
CID 63558981
2-[[3-methoxy-2-(oxan-4-yloxy)phenyl]methyl]piperidine
CID 117490817
2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile
CID 117413381
2-[3-methoxy-2-[[2-[1-(oxepan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetonitrile
CID 90948829
2-[3-methoxy-2-(oxan-4-yloxy)phenyl]piperidine
CID 117470804
2-[3-methoxy-2-(oxan-4-yloxy)phenyl]propan-2-amine
CID 117417903
2-[3-methoxy-2-(oxan-4-yloxy)phenyl]propan-1-ol
CID 117420074
2-cyclopentyloxy-1-ethyl-3-methoxybenzene
CID 90711986
(2-cyclopentyloxy-3-methoxyphenyl)methanamine
CID 43471488
4-[3-(2-cyclopentyloxy-3-methoxyphenyl)propyl]morpholine
CID 170870157
[2-(chloromethyl)-6-methoxyphenoxy]cycloheptane
CID 82927927

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile?
The IUPAC name of 2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile (CID 117370390) is 2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile?
The canonical SMILES for 2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile is COc1cccc(CC#N)c1OC1CCOCC1.
What is the InChIKey of 2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile?
The InChIKey is FSJYZMMMDYEYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-16-13-4-2-3-11(5-8-15)14(13)18-12-6-9-17-10-7-12/h2-4,12H,5-7,9-10H2,1H3.
What are the key properties of 2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile?
2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile has a molecular weight of 247.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-2-(oxan-4-yloxy)phenyl]acetonitrile is sourced from PubChem (CID 117370390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).