2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile

C15H11ClN2O2 — CID 116541422

IUPAC2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile
SMILESCC(=O)c1cc(N)ccc1Oc1cccc(Cl)c1C#N
InChIInChI=1S/C15H11ClN2O2/c1-9(19)11-7-10(18)5-6-15(11)20-14-4-2-3-13(16)12(14)8-17/h2-7H,18H2,1H3
InChIKeyMQUOLJREPFHJJV-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.79
Rot. Bonds3

About 2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile

2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile (PubChem CID 116541422) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile
PubChem CID116541422
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile
SMILESCC(=O)c1cc(N)ccc1Oc1cccc(Cl)c1C#N
InChIInChI=1S/C15H11ClN2O2/c1-9(19)11-7-10(18)5-6-15(11)20-14-4-2-3-13(16)12(14)8-17/h2-7H,18H2,1H3
InChIKeyMQUOLJREPFHJJV-UHFFFAOYSA-N
XLogP3.79
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetyl-4-aminophenoxy)-4-chlorobenzonitrile
CID 116541510
2-(3-chloro-2-cyanophenoxy)-5-fluorobenzoic acid
CID 115298124
2-(2-amino-4-methylphenoxy)-6-chlorobenzonitrile
CID 62497150
1-[5-amino-2-[(2,6-dichlorophenyl)methoxy]phenyl]ethanone
CID 116541044
4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
CID 107672821
2-(3-chloro-2-cyanophenoxy)-4-methylbenzoic acid
CID 62496708
2-chloro-6-(2-chlorophenoxy)benzonitrile
CID 60701753
2-(3-chloro-2-cyanophenoxy)-4-fluorobenzoic acid
CID 107016561
methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
CID 116689744
2-chloro-6-(2,4,5-trichlorophenoxy)benzonitrile
CID 60677682
5-(2-acetyl-4-aminophenoxy)pyrazine-2-carbonitrile
CID 116541439
methyl 2-(3-chloro-2-cyanophenoxy)propanoate
CID 114322384

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile?
The IUPAC name of 2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile (CID 116541422) is 2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile.
What is the SMILES notation for 2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile?
The canonical SMILES for 2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile is CC(=O)c1cc(N)ccc1Oc1cccc(Cl)c1C#N.
What is the InChIKey of 2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile?
The InChIKey is MQUOLJREPFHJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c1-9(19)11-7-10(18)5-6-15(11)20-14-4-2-3-13(16)12(14)8-17/h2-7H,18H2,1H3.
What are the key properties of 2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile?
2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile has a molecular weight of 286.72 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4-aminophenoxy)-6-chlorobenzonitrile is sourced from PubChem (CID 116541422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).