ethyl 3,4-dichlorobenzoate

C9H8Cl2O2 — CID 11481387

IUPACethyl 3,4-dichlorobenzoate
SMILESCCOC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChIKeyYONQPSPHUKKUEJ-UHFFFAOYSA-N
MW219.07 g/mol
LogP3.17
Rot. Bonds2

About ethyl 3,4-dichlorobenzoate

ethyl 3,4-dichlorobenzoate (PubChem CID 11481387) has the molecular formula C9H8Cl2O2 and a molecular weight of 219.07 g/mol. Its IUPAC name is ethyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Nameethyl 3,4-dichlorobenzoate
PubChem CID11481387
Molecular FormulaC9H8Cl2O2
Molecular Weight219.07 g/mol
Exact Mass217.99
IUPAC Nameethyl 3,4-dichlorobenzoate
SMILESCCOC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChIKeyYONQPSPHUKKUEJ-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 3,4-dichlorobenzoate 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 ethyl 3,4-dichlorobenzoate?
The IUPAC name of ethyl 3,4-dichlorobenzoate (CID 11481387) is ethyl 3,4-dichlorobenzoate.
What is the SMILES notation for ethyl 3,4-dichlorobenzoate?
The canonical SMILES for ethyl 3,4-dichlorobenzoate is CCOC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3,4-dichlorobenzoate?
The InChIKey is YONQPSPHUKKUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 3,4-dichlorobenzoate?
ethyl 3,4-dichlorobenzoate has a molecular weight of 219.07 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dichlorobenzoate is sourced from PubChem (CID 11481387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).