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

C15H10ClNO2 — CID 55131875

IUPAC3-(4-acetyl-2-chlorophenoxy)benzonitrile
SMILESCC(=O)c1ccc(Oc2cccc(C#N)c2)c(Cl)c1
InChIInChI=1S/C15H10ClNO2/c1-10(18)12-5-6-15(14(16)8-12)19-13-4-2-3-11(7-13)9-17/h2-8H,1H3
InChIKeyAESDNBKEOLCGLW-UHFFFAOYSA-N
MW271.70 g/mol
LogP4.21
Rot. Bonds3

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

3-(4-acetyl-2-chlorophenoxy)benzonitrile (PubChem CID 55131875) has the molecular formula C15H10ClNO2 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-(4-acetyl-2-chlorophenoxy)benzonitrile.

Molecular Properties

Compound Name3-(4-acetyl-2-chlorophenoxy)benzonitrile
PubChem CID55131875
Molecular FormulaC15H10ClNO2
Molecular Weight271.70 g/mol
Exact Mass271.04
IUPAC Name3-(4-acetyl-2-chlorophenoxy)benzonitrile
SMILESCC(=O)c1ccc(Oc2cccc(C#N)c2)c(Cl)c1
InChIInChI=1S/C15H10ClNO2/c1-10(18)12-5-6-15(14(16)8-12)19-13-4-2-3-11(7-13)9-17/h2-8H,1H3
InChIKeyAESDNBKEOLCGLW-UHFFFAOYSA-N
XLogP4.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(3-cyanophenoxy)benzoic acid
CID 81151688
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
4-(3-acetylphenoxy)-3-fluorobenzonitrile
CID 107665227
1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 62907691
3-(3-acetylphenoxy)-4-methylbenzonitrile
CID 107658586
4-acetyl-2-(3-chlorophenoxy)benzonitrile
CID 146268738
3-(2-chlorophenoxy)benzonitrile
CID 22148146
1-(3-chloro-4-pyridin-3-yloxyphenyl)ethanone
CID 55130531
calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride
CID 172810824
3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile
CID 4808187
3-amino-4-(3-cyanophenoxy)-N-methylbenzamide
CID 78984165
1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone
CID 63533562

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2-chlorophenoxy)benzonitrile?
The IUPAC name of 3-(4-acetyl-2-chlorophenoxy)benzonitrile (CID 55131875) is 3-(4-acetyl-2-chlorophenoxy)benzonitrile.
What is the SMILES notation for 3-(4-acetyl-2-chlorophenoxy)benzonitrile?
The canonical SMILES for 3-(4-acetyl-2-chlorophenoxy)benzonitrile is CC(=O)c1ccc(Oc2cccc(C#N)c2)c(Cl)c1.
What is the InChIKey of 3-(4-acetyl-2-chlorophenoxy)benzonitrile?
The InChIKey is AESDNBKEOLCGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2/c1-10(18)12-5-6-15(14(16)8-12)19-13-4-2-3-11(7-13)9-17/h2-8H,1H3.
What are the key properties of 3-(4-acetyl-2-chlorophenoxy)benzonitrile?
3-(4-acetyl-2-chlorophenoxy)benzonitrile has a molecular weight of 271.70 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2-chlorophenoxy)benzonitrile is sourced from PubChem (CID 55131875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).