3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile

C18H23NO — CID 65018476

IUPAC3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccccc1C(C#N)C(=O)C1CCCCCCC1
InChIInChI=1S/C18H23NO/c1-14-9-7-8-12-16(14)17(13-19)18(20)15-10-5-3-2-4-6-11-15/h7-9,12,15,17H,2-6,10-11H2,1H3
InChIKeyMFPAPJZPWYFBPX-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.53
Rot. Bonds3

About 3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile

3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile (PubChem CID 65018476) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile
PubChem CID65018476
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccccc1C(C#N)C(=O)C1CCCCCCC1
InChIInChI=1S/C18H23NO/c1-14-9-7-8-12-16(14)17(13-19)18(20)15-10-5-3-2-4-6-11-15/h7-9,12,15,17H,2-6,10-11H2,1H3
InChIKeyMFPAPJZPWYFBPX-UHFFFAOYSA-N
XLogP4.53
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile
CID 61276471
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile
CID 82802088
2-cyclohexyl-2-(2-methylphenyl)acetonitrile
CID 79019577
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731
2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile
CID 13470640
2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile
CID 65018870
3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43334780
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
CID 2999322
3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43156965
2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
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2-(2-methylphenyl)-3-oxo-3-pyrimidin-2-ylpropanenitrile
CID 114552543

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile (CID 65018476) is 3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile is Cc1ccccc1C(C#N)C(=O)C1CCCCCCC1.
What is the InChIKey of 3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile?
The InChIKey is MFPAPJZPWYFBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-14-9-7-8-12-16(14)17(13-19)18(20)15-10-5-3-2-4-6-11-15/h7-9,12,15,17H,2-6,10-11H2,1H3.
What are the key properties of 3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile?
3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile has a molecular weight of 269.39 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 65018476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).