1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile

C17H21NO — CID 116874625

IUPAC1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile
SMILESCc1cc(C)c(C)c(C2(C3(C#N)CC3)COC2)c1C
InChIInChI=1S/C17H21NO/c1-11-7-12(2)14(4)15(13(11)3)17(9-19-10-17)16(8-18)5-6-16/h7H,5-6,9-10H2,1-4H3
InChIKeyHPUZXGLYSJVZOZ-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.49
Rot. Bonds2

About 1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile

1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile (PubChem CID 116874625) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile
PubChem CID116874625
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile
SMILESCc1cc(C)c(C)c(C2(C3(C#N)CC3)COC2)c1C
InChIInChI=1S/C17H21NO/c1-11-7-12(2)14(4)15(13(11)3)17(9-19-10-17)16(8-18)5-6-16/h7H,5-6,9-10H2,1-4H3
InChIKeyHPUZXGLYSJVZOZ-UHFFFAOYSA-N
XLogP3.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile
CID 116873252
1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile
CID 116874893
1-[3-(2,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile
CID 116874895
1-(3-tert-butyloxetan-3-yl)cyclopropane-1-carbonitrile
CID 116874610
1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile
CID 116874884
N-[[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]methyl]ethanamine
CID 116870490
1-(2,3,5,6-tetramethylphenyl)cyclopropane-1-carboxylic acid
CID 82285493
1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 116855109
1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile
CID 84777399
4-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]butan-2-one
CID 116873902
3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid
CID 116871930
3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile
CID 116912834

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile (CID 116874625) is 1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile is Cc1cc(C)c(C)c(C2(C3(C#N)CC3)COC2)c1C.
What is the InChIKey of 1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile?
The InChIKey is HPUZXGLYSJVZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-11-7-12(2)14(4)15(13(11)3)17(9-19-10-17)16(8-18)5-6-16/h7H,5-6,9-10H2,1-4H3.
What are the key properties of 1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile?
1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile has a molecular weight of 255.36 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116874625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).