2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile

C12H12FNO2 — CID 43156915

IUPAC2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile
SMILESCOCCC(=O)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO2/c1-16-7-6-12(15)11(8-14)9-2-4-10(13)5-3-9/h2-5,11H,6-7H2,1H3
InChIKeyBYGUEOHUOFQWIN-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.04
Rot. Bonds5

About 2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile

2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile (PubChem CID 43156915) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile
PubChem CID43156915
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile
SMILESCOCCC(=O)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO2/c1-16-7-6-12(15)11(8-14)9-2-4-10(13)5-3-9/h2-5,11H,6-7H2,1H3
InChIKeyBYGUEOHUOFQWIN-UHFFFAOYSA-N
XLogP2.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile
CID 43156916
2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile
CID 43156932
2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile
CID 112511045
(2R)-2-(4-chlorophenyl)-4-methoxy-3-oxobutanenitrile
CID 41137891
2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile
CID 82985348
3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334247
2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile
CID 43156922
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
2-(3-fluorophenyl)-3-oxohexanenitrile
CID 43157077
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile
CID 82114447
2-(4-methylphenyl)-3-oxopentanenitrile
CID 11074143

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile?
The IUPAC name of 2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile (CID 43156915) is 2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile?
The canonical SMILES for 2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile is COCCC(=O)C(C#N)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile?
The InChIKey is BYGUEOHUOFQWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-16-7-6-12(15)11(8-14)9-2-4-10(13)5-3-9/h2-5,11H,6-7H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile?
2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile has a molecular weight of 221.23 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile is sourced from PubChem (CID 43156915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).