2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile

C15H19NO — CID 116873252

IUPAC2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile
SMILESCc1cc(C)c(C)c(C2(CC#N)COC2)c1C
InChIInChI=1S/C15H19NO/c1-10-7-11(2)13(4)14(12(10)3)15(5-6-16)8-17-9-15/h7H,5,8-9H2,1-4H3
InChIKeyCAMGMPPTVLQWHS-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.10
Rot. Bonds2

About 2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile

2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile (PubChem CID 116873252) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile
PubChem CID116873252
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile
SMILESCc1cc(C)c(C)c(C2(CC#N)COC2)c1C
InChIInChI=1S/C15H19NO/c1-10-7-11(2)13(4)14(12(10)3)15(5-6-16)8-17-9-15/h7H,5,8-9H2,1-4H3
InChIKeyCAMGMPPTVLQWHS-UHFFFAOYSA-N
XLogP3.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile?
The IUPAC name of 2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile (CID 116873252) is 2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile?
The canonical SMILES for 2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile is Cc1cc(C)c(C)c(C2(CC#N)COC2)c1C.
What is the InChIKey of 2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile?
The InChIKey is CAMGMPPTVLQWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-10-7-11(2)13(4)14(12(10)3)15(5-6-16)8-17-9-15/h7H,5,8-9H2,1-4H3.
What are the key properties of 2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile?
2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile has a molecular weight of 229.32 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile is sourced from PubChem (CID 116873252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).