3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile

C13H15NO2 — CID 116929919

IUPAC3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile
SMILESCOc1ccc(C)cc1CC1(C#N)COC1
InChIInChI=1S/C13H15NO2/c1-10-3-4-12(15-2)11(5-10)6-13(7-14)8-16-9-13/h3-5H,6,8-9H2,1-2H3
InChIKeyDZYLIIZVUFXVEU-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.09
Rot. Bonds3

About 3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile

3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile (PubChem CID 116929919) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile
PubChem CID116929919
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile
SMILESCOc1ccc(C)cc1CC1(C#N)COC1
InChIInChI=1S/C13H15NO2/c1-10-3-4-12(15-2)11(5-10)6-13(7-14)8-16-9-13/h3-5H,6,8-9H2,1-2H3
InChIKeyDZYLIIZVUFXVEU-UHFFFAOYSA-N
XLogP2.09
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116929943
1-[(2-methoxy-5-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 65376622
3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116929960
1-[[(2-methoxy-5-methylphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242207
[3-[(2-methoxy-5-methylphenyl)methyl]oxolan-3-yl]methanol
CID 66059005
1-[(5-ethyl-2-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837091
1-[[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242577
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247965
3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247759
1-(2-methoxy-5-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
CID 78957307
1-[(2-methoxy-5-methylphenyl)methyl]cycloheptan-1-amine
CID 55042036
1-[(2-methoxy-5-methylphenyl)methyl]cyclopentan-1-ol
CID 62161336

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile (CID 116929919) is 3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile is COc1ccc(C)cc1CC1(C#N)COC1.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile?
The InChIKey is DZYLIIZVUFXVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10-3-4-12(15-2)11(5-10)6-13(7-14)8-16-9-13/h3-5H,6,8-9H2,1-2H3.
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile?
3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116929919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).