2-(2-methoxyphenyl)-3-oxoundecanenitrile

C18H25NO2 — CID 65426340

IUPAC2-(2-methoxyphenyl)-3-oxoundecanenitrile
SMILESCCCCCCCCC(=O)C(C#N)c1ccccc1OC
InChIInChI=1S/C18H25NO2/c1-3-4-5-6-7-8-12-17(20)16(14-19)15-11-9-10-13-18(15)21-2/h9-11,13,16H,3-8,12H2,1-2H3
InChIKeyYQIMDUPOZIZYBR-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.62
Rot. Bonds10

About 2-(2-methoxyphenyl)-3-oxoundecanenitrile

2-(2-methoxyphenyl)-3-oxoundecanenitrile (PubChem CID 65426340) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-3-oxoundecanenitrile.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-3-oxoundecanenitrile
PubChem CID65426340
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-(2-methoxyphenyl)-3-oxoundecanenitrile
SMILESCCCCCCCCC(=O)C(C#N)c1ccccc1OC
InChIInChI=1S/C18H25NO2/c1-3-4-5-6-7-8-12-17(20)16(14-19)15-11-9-10-13-18(15)21-2/h9-11,13,16H,3-8,12H2,1-2H3
InChIKeyYQIMDUPOZIZYBR-UHFFFAOYSA-N
XLogP4.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile
CID 114752863
2-(2-methylphenyl)-3-oxononanenitrile
CID 114752854
(2R)-2-(2-methoxyphenyl)-3-oxopentanenitrile
CID 93260273
2-(2-chlorophenyl)-3-oxononanenitrile
CID 70593681
2-(2-fluorophenyl)-3-oxooctanenitrile
CID 54977906
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile
CID 43157026
2-(2-methoxyphenyl)-3-oxo-4-phenylbutanenitrile
CID 174608687
2-(2,4-difluorophenyl)-3-oxononanenitrile
CID 114752877
2-cyano-2-(2-methoxyphenyl)acetamide
CID 16762344
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-3-oxoundecanenitrile?
The IUPAC name of 2-(2-methoxyphenyl)-3-oxoundecanenitrile (CID 65426340) is 2-(2-methoxyphenyl)-3-oxoundecanenitrile.
What is the SMILES notation for 2-(2-methoxyphenyl)-3-oxoundecanenitrile?
The canonical SMILES for 2-(2-methoxyphenyl)-3-oxoundecanenitrile is CCCCCCCCC(=O)C(C#N)c1ccccc1OC.
What is the InChIKey of 2-(2-methoxyphenyl)-3-oxoundecanenitrile?
The InChIKey is YQIMDUPOZIZYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-4-5-6-7-8-12-17(20)16(14-19)15-11-9-10-13-18(15)21-2/h9-11,13,16H,3-8,12H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-3-oxoundecanenitrile?
2-(2-methoxyphenyl)-3-oxoundecanenitrile has a molecular weight of 287.40 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-3-oxoundecanenitrile is sourced from PubChem (CID 65426340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).