2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile

C16H21NO2 — CID 116873637

IUPAC2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile
SMILESCOc1cc(C)c(C)cc1C1(C(C)(C)C#N)COC1
InChIInChI=1S/C16H21NO2/c1-11-6-13(14(18-5)7-12(11)2)16(9-19-10-16)15(3,4)8-17/h6-7H,9-10H2,1-5H3
InChIKeyKRMWHVXTKPFDIQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.13
Rot. Bonds3

About 2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile

2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile (PubChem CID 116873637) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile
PubChem CID116873637
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile
SMILESCOc1cc(C)c(C)cc1C1(C(C)(C)C#N)COC1
InChIInChI=1S/C16H21NO2/c1-11-6-13(14(18-5)7-12(11)2)16(9-19-10-16)15(3,4)8-17/h6-7H,9-10H2,1-5H3
InChIKeyKRMWHVXTKPFDIQ-UHFFFAOYSA-N
XLogP3.13
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxy-4,5-dimethylphenyl)-3-(trifluoromethyl)oxetane
CID 116875861
2-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]-N-methylpropan-2-amine
CID 116872267
3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247782
3-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]propan-1-amine
CID 116870043
2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile
CID 116873690
3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane
CID 116876485
ethyl 3-(2-methoxy-4,5-dimethylphenyl)oxetane-3-carboxylate
CID 116875799
[1-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]cyclopropyl]methanol
CID 116874726
2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile
CID 116873657
[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]hydrazine
CID 116876261
2-(2-methoxy-4,5-dimethylphenyl)-2-methyl-1,3-dioxolane
CID 82127880
3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile
CID 116922287

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile (CID 116873637) is 2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile is COc1cc(C)c(C)cc1C1(C(C)(C)C#N)COC1.
What is the InChIKey of 2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile?
The InChIKey is KRMWHVXTKPFDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-6-13(14(18-5)7-12(11)2)16(9-19-10-16)15(3,4)8-17/h6-7H,9-10H2,1-5H3.
What are the key properties of 2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile?
2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile has a molecular weight of 259.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-4,5-dimethylphenyl)oxetan-3-yl]-2-methylpropanenitrile is sourced from PubChem (CID 116873637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).