(6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate

C11H9Cl2NO4 — CID 88747075

IUPAC(6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate
SMILESCC(=O)Nc1ccc(C(=O)Cl)c(Cl)c1OC(C)=O
InChIInChI=1S/C11H9Cl2NO4/c1-5(15)14-8-4-3-7(11(13)17)9(12)10(8)18-6(2)16/h3-4H,1-2H3,(H,14,15)
InChIKeyFYRPOKKRSPUDQW-UHFFFAOYSA-N
MW290.10 g/mol
LogP2.60
Rot. Bonds3

About (6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate

(6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate (PubChem CID 88747075) has the molecular formula C11H9Cl2NO4 and a molecular weight of 290.10 g/mol. Its IUPAC name is (6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate.

Molecular Properties

Compound Name(6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate
PubChem CID88747075
Molecular FormulaC11H9Cl2NO4
Molecular Weight290.10 g/mol
Exact Mass288.99
IUPAC Name(6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate
SMILESCC(=O)Nc1ccc(C(=O)Cl)c(Cl)c1OC(C)=O
InChIInChI=1S/C11H9Cl2NO4/c1-5(15)14-8-4-3-7(11(13)17)9(12)10(8)18-6(2)16/h3-4H,1-2H3,(H,14,15)
InChIKeyFYRPOKKRSPUDQW-UHFFFAOYSA-N
XLogP2.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate?
The IUPAC name of (6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate (CID 88747075) is (6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate.
What is the SMILES notation for (6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate?
The canonical SMILES for (6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate is CC(=O)Nc1ccc(C(=O)Cl)c(Cl)c1OC(C)=O.
What is the InChIKey of (6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate?
The InChIKey is FYRPOKKRSPUDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO4/c1-5(15)14-8-4-3-7(11(13)17)9(12)10(8)18-6(2)16/h3-4H,1-2H3,(H,14,15).
What are the key properties of (6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate?
(6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate has a molecular weight of 290.10 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetamido-3-carbonochloridoyl-2-chlorophenyl) acetate is sourced from PubChem (CID 88747075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).