4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile

C15H9Cl2NO2 — CID 66697112

IUPAC4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile
SMILESCC(=O)c1ccc(Oc2ccc(C#N)c(Cl)c2)cc1Cl
InChIInChI=1S/C15H9Cl2NO2/c1-9(19)13-5-4-12(7-15(13)17)20-11-3-2-10(8-18)14(16)6-11/h2-7H,1H3
InChIKeyOFTBNVTXTOONBJ-UHFFFAOYSA-N
MW306.15 g/mol
LogP4.86
Rot. Bonds3

About 4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile

4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile (PubChem CID 66697112) has the molecular formula C15H9Cl2NO2 and a molecular weight of 306.15 g/mol. Its IUPAC name is 4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile
PubChem CID66697112
Molecular FormulaC15H9Cl2NO2
Molecular Weight306.15 g/mol
Exact Mass305.00
IUPAC Name4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile
SMILESCC(=O)c1ccc(Oc2ccc(C#N)c(Cl)c2)cc1Cl
InChIInChI=1S/C15H9Cl2NO2/c1-9(19)13-5-4-12(7-15(13)17)20-11-3-2-10(8-18)14(16)6-11/h2-7H,1H3
InChIKeyOFTBNVTXTOONBJ-UHFFFAOYSA-N
XLogP4.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile?
The IUPAC name of 4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile (CID 66697112) is 4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile?
The canonical SMILES for 4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile is CC(=O)c1ccc(Oc2ccc(C#N)c(Cl)c2)cc1Cl.
What is the InChIKey of 4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile?
The InChIKey is OFTBNVTXTOONBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO2/c1-9(19)13-5-4-12(7-15(13)17)20-11-3-2-10(8-18)14(16)6-11/h2-7H,1H3.
What are the key properties of 4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile?
4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile has a molecular weight of 306.15 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-3-chlorophenoxy)-2-chlorobenzonitrile is sourced from PubChem (CID 66697112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).