3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile

C16H12ClNO2 — CID 43333812

IUPAC3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCOc1ccc(Cl)cc1C(=O)C(C#N)c1ccccc1
InChIInChI=1S/C16H12ClNO2/c1-20-15-8-7-12(17)9-13(15)16(19)14(10-18)11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKeyUCOXUEGBUVJLEE-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.84
Rot. Bonds4

About 3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile

3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile (PubChem CID 43333812) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
PubChem CID43333812
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCOc1ccc(Cl)cc1C(=O)C(C#N)c1ccccc1
InChIInChI=1S/C16H12ClNO2/c1-20-15-8-7-12(17)9-13(15)16(19)14(10-18)11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKeyUCOXUEGBUVJLEE-UHFFFAOYSA-N
XLogP3.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43157101
3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 60975493
3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 43157301
2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
CID 131859135
3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 102883259
2-(2-chlorophenyl)-3-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 62503872
2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone
CID 116863835
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 104544879
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
5-chloro-N-(2-hydroxy-1-phenylethyl)-2-methoxybenzamide
CID 63184777
2-(3-bromophenyl)-3-(2,5-dichlorophenyl)-3-oxopropanenitrile
CID 43560765
2-(2-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)-3-oxopropanenitrile
CID 63037595

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile (CID 43333812) is 3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile is COc1ccc(Cl)cc1C(=O)C(C#N)c1ccccc1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is UCOXUEGBUVJLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-20-15-8-7-12(17)9-13(15)16(19)14(10-18)11-5-3-2-4-6-11/h2-9,14H,1H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile?
3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 285.73 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 43333812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).