2-(3-ethoxyphenyl)-4-oxopentanenitrile

C13H15NO2 — CID 175669256

IUPAC2-(3-ethoxyphenyl)-4-oxopentanenitrile
SMILESCCOc1cccc(C(C#N)CC(C)=O)c1
InChIInChI=1S/C13H15NO2/c1-3-16-13-6-4-5-11(8-13)12(9-14)7-10(2)15/h4-6,8,12H,3,7H2,1-2H3
InChIKeySYGFFWLIRJQBHZ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.67
Rot. Bonds5

About 2-(3-ethoxyphenyl)-4-oxopentanenitrile

2-(3-ethoxyphenyl)-4-oxopentanenitrile (PubChem CID 175669256) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)-4-oxopentanenitrile.

Molecular Properties

Compound Name2-(3-ethoxyphenyl)-4-oxopentanenitrile
PubChem CID175669256
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(3-ethoxyphenyl)-4-oxopentanenitrile
SMILESCCOc1cccc(C(C#N)CC(C)=O)c1
InChIInChI=1S/C13H15NO2/c1-3-16-13-6-4-5-11(8-13)12(9-14)7-10(2)15/h4-6,8,12H,3,7H2,1-2H3
InChIKeySYGFFWLIRJQBHZ-UHFFFAOYSA-N
XLogP2.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-ethoxyphenyl)propanenitrile
CID 130134984
2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid
CID 84757529
ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate
CID 10589507
3-(3-ethoxyphenyl)pentanediamide
CID 20546636
3-cyano-3-(3-methoxyphenyl)-N-prop-2-enylpropanamide
CID 112511360
(2R)-2-amino-2-(3-ethoxyphenyl)acetic acid
CID 7046833
2-amino-3-(3-ethoxyphenyl)-3-hydroxypropanoic acid
CID 66204925
methyl 2-(3-ethoxyphenyl)-3-oxobutanoate
CID 112512277
methyl 2-amino-2-(3-ethoxyphenyl)acetate
CID 60874468
methyl 3-(3-ethoxyphenyl)-3-(methylamino)propanoate
CID 65235293
ethyl 3-(3-ethoxyphenyl)-3-(methylamino)propanoate
CID 65236327
2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
CID 60873158

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenyl)-4-oxopentanenitrile?
The IUPAC name of 2-(3-ethoxyphenyl)-4-oxopentanenitrile (CID 175669256) is 2-(3-ethoxyphenyl)-4-oxopentanenitrile.
What is the SMILES notation for 2-(3-ethoxyphenyl)-4-oxopentanenitrile?
The canonical SMILES for 2-(3-ethoxyphenyl)-4-oxopentanenitrile is CCOc1cccc(C(C#N)CC(C)=O)c1.
What is the InChIKey of 2-(3-ethoxyphenyl)-4-oxopentanenitrile?
The InChIKey is SYGFFWLIRJQBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-16-13-6-4-5-11(8-13)12(9-14)7-10(2)15/h4-6,8,12H,3,7H2,1-2H3.
What are the key properties of 2-(3-ethoxyphenyl)-4-oxopentanenitrile?
2-(3-ethoxyphenyl)-4-oxopentanenitrile has a molecular weight of 217.27 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyphenyl)-4-oxopentanenitrile is sourced from PubChem (CID 175669256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).