2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile

C17H23NO — CID 138978245

IUPAC2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
SMILESCC(C)[C@H]1CC[C@H](C)CC1Oc1ccccc1C#N
InChIInChI=1S/C17H23NO/c1-12(2)15-9-8-13(3)10-17(15)19-16-7-5-4-6-14(16)11-18/h4-7,12-13,15,17H,8-10H2,1-3H3/t13-,15+,17?/m0/s1
InChIKeyITWOSXOLCYOLNU-GZJFXKPMSA-N
MW257.38 g/mol
LogP4.40
Rot. Bonds3

About 2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile

2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile (PubChem CID 138978245) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
PubChem CID138978245
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
SMILESCC(C)[C@H]1CC[C@H](C)CC1Oc1ccccc1C#N
InChIInChI=1S/C17H23NO/c1-12(2)15-9-8-13(3)10-17(15)19-16-7-5-4-6-14(16)11-18/h4-7,12-13,15,17H,8-10H2,1-3H3/t13-,15+,17?/m0/s1
InChIKeyITWOSXOLCYOLNU-GZJFXKPMSA-N
XLogP4.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 25423080
2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 59203893
3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 143166019
2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzenecarbothioamide
CID 43100670
2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile
CID 43102820
2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile
CID 162418325
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile
CID 117052792
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyfuran
CID 71368513
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile?
The IUPAC name of 2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile (CID 138978245) is 2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile.
What is the SMILES notation for 2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile?
The canonical SMILES for 2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile is CC(C)[C@H]1CC[C@H](C)CC1Oc1ccccc1C#N.
What is the InChIKey of 2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile?
The InChIKey is ITWOSXOLCYOLNU-GZJFXKPMSA-N. The full InChI is InChI=1S/C17H23NO/c1-12(2)15-9-8-13(3)10-17(15)19-16-7-5-4-6-14(16)11-18/h4-7,12-13,15,17H,8-10H2,1-3H3/t13-,15+,17?/m0/s1.
What are the key properties of 2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile?
2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile is sourced from PubChem (CID 138978245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).