2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile

C13H11Cl2NO — CID 43156687

IUPAC2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile
SMILESCC1CC1C(=O)C(C#N)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H11Cl2NO/c1-7-5-8(7)13(17)9(6-16)12-10(14)3-2-4-11(12)15/h2-4,7-9H,5H2,1H3
InChIKeyGPKHUZVANDJBMJ-UHFFFAOYSA-N
MW268.14 g/mol
LogP3.83
Rot. Bonds3

About 2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile

2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile (PubChem CID 43156687) has the molecular formula C13H11Cl2NO and a molecular weight of 268.14 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile
PubChem CID43156687
Molecular FormulaC13H11Cl2NO
Molecular Weight268.14 g/mol
Exact Mass267.02
IUPAC Name2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile
SMILESCC1CC1C(=O)C(C#N)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H11Cl2NO/c1-7-5-8(7)13(17)9(6-16)12-10(14)3-2-4-11(12)15/h2-4,7-9H,5H2,1H3
InChIKeyGPKHUZVANDJBMJ-UHFFFAOYSA-N
XLogP3.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 43156692
2-(2,6-dichlorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43333833
2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 15613829
2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43156682
4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile
CID 103163872
2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65153338
3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile
CID 107179005
2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
CID 107179016
3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 107179047
2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79803289
3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 106687417
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile
CID 137021651

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile?
The IUPAC name of 2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile (CID 43156687) is 2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile is CC1CC1C(=O)C(C#N)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile?
The InChIKey is GPKHUZVANDJBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO/c1-7-5-8(7)13(17)9(6-16)12-10(14)3-2-4-11(12)15/h2-4,7-9H,5H2,1H3.
What are the key properties of 2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile?
2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile has a molecular weight of 268.14 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile is sourced from PubChem (CID 43156687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).