3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile

C16H11Cl2NO2 — CID 43334354

IUPAC3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C16H11Cl2NO2/c1-21-11-7-5-10(6-8-11)12(9-19)16(20)15-13(17)3-2-4-14(15)18/h2-8,12H,1H3
InChIKeyMPDMTIGWDOURCZ-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.49
Rot. Bonds4

About 3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile

3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 43334354) has the molecular formula C16H11Cl2NO2 and a molecular weight of 320.18 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
PubChem CID43334354
Molecular FormulaC16H11Cl2NO2
Molecular Weight320.18 g/mol
Exact Mass319.02
IUPAC Name3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C16H11Cl2NO2/c1-21-11-7-5-10(6-8-11)12(9-19)16(20)15-13(17)3-2-4-14(15)18/h2-8,12H,1H3
InChIKeyMPDMTIGWDOURCZ-UHFFFAOYSA-N
XLogP4.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768
2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 82790229
2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
CID 114022657
3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43157209
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 61496663
2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile
CID 61314177
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 79990794

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile (CID 43334354) is 3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile is COc1ccc(C(C#N)C(=O)c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is MPDMTIGWDOURCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2/c1-21-11-7-5-10(6-8-11)12(9-19)16(20)15-13(17)3-2-4-14(15)18/h2-8,12H,1H3.
What are the key properties of 3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile?
3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 320.18 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43334354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).