ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate

C11H9Cl2NO2 — CID 131265762

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

About ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate

ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate (PubChem CID 131265762) has the molecular formula C11H9Cl2NO2 and a molecular weight of 258.10 g/mol. Its IUPAC name is ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
PubChem CID131265762
Molecular FormulaC11H9Cl2NO2
Molecular Weight258.10 g/mol
Exact Mass257.00
IUPAC Nameethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
SMILESCCOC(=O)c1cc(C#N)c(Cl)c(CCl)c1
InChIInChI=1S/C11H9Cl2NO2/c1-2-16-11(15)7-3-8(5-12)10(13)9(4-7)6-14/h3-4H,2,5H2,1H3
InChIKeyXZRYRATXBUPQJG-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'}

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Related Compounds

ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate
CID 131572689
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765
ethyl 4-bromo-3-cyano-5-ethylbenzoate
CID 134650263
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate
CID 134651184
ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate
CID 131458672
ethyl 2-(chloromethyl)-6-cyano-4-methylbenzoate
CID 131611889
ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate
CID 134642218
ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate
CID 131458688
ethyl 2-(chloromethyl)-5-cyano-4-hydroxybenzoate
CID 131458690
ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651258
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate
CID 134651155
ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate
CID 174746233

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate?
The IUPAC name of ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate (CID 131265762) is ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate.
What is the SMILES notation for ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate?
The canonical SMILES for ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate is CCOC(=O)c1cc(C#N)c(Cl)c(CCl)c1.
What is the InChIKey of ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate?
The InChIKey is XZRYRATXBUPQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2/c1-2-16-11(15)7-3-8(5-12)10(13)9(4-7)6-14/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate?
ethyl 4-chloro-3-(chloromethyl)-5-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 4-chloro-3-(chloromethyl)-5-cyanobenzoate is sourced from PubChem (CID 131265762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).