5-acetyl-2-amino-3,6-dichlorobenzonitrile

C9H6Cl2N2O — CID 14621101

IUPAC5-acetyl-2-amino-3,6-dichlorobenzonitrile
SMILESCC(=O)c1cc(Cl)c(N)c(C#N)c1Cl
InChIInChI=1S/C9H6Cl2N2O/c1-4(14)5-2-7(10)9(13)6(3-12)8(5)11/h2H,13H2,1H3
InChIKeyAKUWXAIXJVZYNK-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.65
Rot. Bonds1

About 5-acetyl-2-amino-3,6-dichlorobenzonitrile

5-acetyl-2-amino-3,6-dichlorobenzonitrile (PubChem CID 14621101) has the molecular formula C9H6Cl2N2O and a molecular weight of 229.07 g/mol. Its IUPAC name is 5-acetyl-2-amino-3,6-dichlorobenzonitrile.

Molecular Properties

Compound Name5-acetyl-2-amino-3,6-dichlorobenzonitrile
PubChem CID14621101
Molecular FormulaC9H6Cl2N2O
Molecular Weight229.07 g/mol
Exact Mass227.99
IUPAC Name5-acetyl-2-amino-3,6-dichlorobenzonitrile
SMILESCC(=O)c1cc(Cl)c(N)c(C#N)c1Cl
InChIInChI=1S/C9H6Cl2N2O/c1-4(14)5-2-7(10)9(13)6(3-12)8(5)11/h2H,13H2,1H3
InChIKeyAKUWXAIXJVZYNK-UHFFFAOYSA-N
XLogP2.65
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-acetyl-2-amino-3,6-dichlorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-amino-3,6-dichlorobenzonitrile?
The IUPAC name of 5-acetyl-2-amino-3,6-dichlorobenzonitrile (CID 14621101) is 5-acetyl-2-amino-3,6-dichlorobenzonitrile.
What is the SMILES notation for 5-acetyl-2-amino-3,6-dichlorobenzonitrile?
The canonical SMILES for 5-acetyl-2-amino-3,6-dichlorobenzonitrile is CC(=O)c1cc(Cl)c(N)c(C#N)c1Cl.
What is the InChIKey of 5-acetyl-2-amino-3,6-dichlorobenzonitrile?
The InChIKey is AKUWXAIXJVZYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O/c1-4(14)5-2-7(10)9(13)6(3-12)8(5)11/h2H,13H2,1H3.
What are the key properties of 5-acetyl-2-amino-3,6-dichlorobenzonitrile?
5-acetyl-2-amino-3,6-dichlorobenzonitrile has a molecular weight of 229.07 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-amino-3,6-dichlorobenzonitrile is sourced from PubChem (CID 14621101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).