methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate

C10H8Cl3NO3 — CID 25323874

IUPACmethyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate
SMILESCOC(=O)c1cc(Cl)cc(Cl)c1NC(=O)CCl
InChIInChI=1S/C10H8Cl3NO3/c1-17-10(16)6-2-5(12)3-7(13)9(6)14-8(15)4-11/h2-3H,4H2,1H3,(H,14,15)
InChIKeyBQUHWTMYNAGXFV-UHFFFAOYSA-N
MW296.54 g/mol
LogP2.96
Rot. Bonds3

About methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate

methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate (PubChem CID 25323874) has the molecular formula C10H8Cl3NO3 and a molecular weight of 296.54 g/mol. Its IUPAC name is methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate
PubChem CID25323874
Molecular FormulaC10H8Cl3NO3
Molecular Weight296.54 g/mol
Exact Mass294.96
IUPAC Namemethyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate
SMILESCOC(=O)c1cc(Cl)cc(Cl)c1NC(=O)CCl
InChIInChI=1S/C10H8Cl3NO3/c1-17-10(16)6-2-5(12)3-7(13)9(6)14-8(15)4-11/h2-3H,4H2,1H3,(H,14,15)
InChIKeyBQUHWTMYNAGXFV-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate 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 methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate?
The IUPAC name of methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate (CID 25323874) is methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate.
What is the SMILES notation for methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate?
The canonical SMILES for methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate is COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)CCl.
What is the InChIKey of methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate?
The InChIKey is BQUHWTMYNAGXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO3/c1-17-10(16)6-2-5(12)3-7(13)9(6)14-8(15)4-11/h2-3H,4H2,1H3,(H,14,15).
What are the key properties of methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate?
methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate has a molecular weight of 296.54 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoate is sourced from PubChem (CID 25323874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).