3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile

C18H23NO — CID 116873349

IUPAC3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile
SMILESN#CCCC1(c2ccc(C3CCCCC3)cc2)COC1
InChIInChI=1S/C18H23NO/c19-12-4-11-18(13-20-14-18)17-9-7-16(8-10-17)15-5-2-1-3-6-15/h7-10,15H,1-6,11,13-14H2
InChIKeySPMXRRLGXBBUFP-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.31
Rot. Bonds4

About 3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile

3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile (PubChem CID 116873349) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile
PubChem CID116873349
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile
SMILESN#CCCC1(c2ccc(C3CCCCC3)cc2)COC1
InChIInChI=1S/C18H23NO/c19-12-4-11-18(13-20-14-18)17-9-7-16(8-10-17)15-5-2-1-3-6-15/h7-10,15H,1-6,11,13-14H2
InChIKeySPMXRRLGXBBUFP-UHFFFAOYSA-N
XLogP4.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile?
The IUPAC name of 3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile (CID 116873349) is 3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile is N#CCCC1(c2ccc(C3CCCCC3)cc2)COC1.
What is the InChIKey of 3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile?
The InChIKey is SPMXRRLGXBBUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c19-12-4-11-18(13-20-14-18)17-9-7-16(8-10-17)15-5-2-1-3-6-15/h7-10,15H,1-6,11,13-14H2.
What are the key properties of 3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile?
3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile has a molecular weight of 269.39 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile is sourced from PubChem (CID 116873349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).