ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate

C11H9Cl2NO2 — CID 131265765

IUPACethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
SMILESCCOC(=O)c1cc(Cl)c(CCl)cc1C#N
InChIInChI=1S/C11H9Cl2NO2/c1-2-16-11(15)9-4-10(13)7(5-12)3-8(9)6-14/h3-4H,2,5H2,1H3
InChIKeyJQTXMLMUZWTZCM-UHFFFAOYSA-N
MW258.10 g/mol
LogP3.13
Rot. Bonds3

About ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate

ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate (PubChem CID 131265765) has the molecular formula C11H9Cl2NO2 and a molecular weight of 258.10 g/mol. Its IUPAC name is ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
PubChem CID131265765
Molecular FormulaC11H9Cl2NO2
Molecular Weight258.10 g/mol
Exact Mass257.00
IUPAC Nameethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
SMILESCCOC(=O)c1cc(Cl)c(CCl)cc1C#N
InChIInChI=1S/C11H9Cl2NO2/c1-2-16-11(15)9-4-10(13)7(5-12)3-8(9)6-14/h3-4H,2,5H2,1H3
InChIKeyJQTXMLMUZWTZCM-UHFFFAOYSA-N
XLogP3.13
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104
ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate
CID 131458688
ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate
CID 131458672
ethyl 2-(chloromethyl)-5-cyano-4-hydroxybenzoate
CID 131458690
ethyl 5-chloro-2-cyano-4-(trifluoromethoxy)benzoate
CID 134651094
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
CID 134653053
ethyl 5-bromo-4-(bromomethyl)-2-cyanobenzoate
CID 131469687
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762
ethyl 2-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651248
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate?
The IUPAC name of ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate (CID 131265765) is ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate.
What is the SMILES notation for ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate?
The canonical SMILES for ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate is CCOC(=O)c1cc(Cl)c(CCl)cc1C#N.
What is the InChIKey of ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate?
The InChIKey is JQTXMLMUZWTZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2/c1-2-16-11(15)9-4-10(13)7(5-12)3-8(9)6-14/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate?
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate has a molecular weight of 258.10 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate is sourced from PubChem (CID 131265765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).