(4-chloroanilino) 2-chloroacetate

C8H7Cl2NO2 — CID 88645295

IUPAC(4-chloroanilino) 2-chloroacetate
SMILESO=C(CCl)ONc1ccc(Cl)cc1
InChIInChI=1S/C8H7Cl2NO2/c9-5-8(12)13-11-7-3-1-6(10)2-4-7/h1-4,11H,5H2
InChIKeyCFQBHXKHIDPVQQ-UHFFFAOYSA-N
MW220.06 g/mol
LogP2.45
Rot. Bonds3

About (4-chloroanilino) 2-chloroacetate

(4-chloroanilino) 2-chloroacetate (PubChem CID 88645295) has the molecular formula C8H7Cl2NO2 and a molecular weight of 220.06 g/mol. Its IUPAC name is (4-chloroanilino) 2-chloroacetate.

Molecular Properties

Compound Name(4-chloroanilino) 2-chloroacetate
PubChem CID88645295
Molecular FormulaC8H7Cl2NO2
Molecular Weight220.06 g/mol
Exact Mass218.99
IUPAC Name(4-chloroanilino) 2-chloroacetate
SMILESO=C(CCl)ONc1ccc(Cl)cc1
InChIInChI=1S/C8H7Cl2NO2/c9-5-8(12)13-11-7-3-1-6(10)2-4-7/h1-4,11H,5H2
InChIKeyCFQBHXKHIDPVQQ-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.06
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-chloroanilino) 2-chloroacetate 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 (4-chloroanilino) 2-chloroacetate?
The IUPAC name of (4-chloroanilino) 2-chloroacetate (CID 88645295) is (4-chloroanilino) 2-chloroacetate.
What is the SMILES notation for (4-chloroanilino) 2-chloroacetate?
The canonical SMILES for (4-chloroanilino) 2-chloroacetate is O=C(CCl)ONc1ccc(Cl)cc1.
What is the InChIKey of (4-chloroanilino) 2-chloroacetate?
The InChIKey is CFQBHXKHIDPVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO2/c9-5-8(12)13-11-7-3-1-6(10)2-4-7/h1-4,11H,5H2.
What are the key properties of (4-chloroanilino) 2-chloroacetate?
(4-chloroanilino) 2-chloroacetate has a molecular weight of 220.06 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloroanilino) 2-chloroacetate is sourced from PubChem (CID 88645295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).