ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate

C11H9Cl2NO2 — CID 131265758

IUPACethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate
SMILESCCOC(=O)c1cc(CCl)cc(Cl)c1C#N
InChIInChI=1S/C11H9Cl2NO2/c1-2-16-11(15)8-3-7(5-12)4-10(13)9(8)6-14/h3-4H,2,5H2,1H3
InChIKeyFZHLXHIXNCLWEE-UHFFFAOYSA-N
MW258.10 g/mol
LogP3.13
Rot. Bonds3

About ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate

ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate (PubChem CID 131265758) has the molecular formula C11H9Cl2NO2 and a molecular weight of 258.10 g/mol. Its IUPAC name is ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate
PubChem CID131265758
Molecular FormulaC11H9Cl2NO2
Molecular Weight258.10 g/mol
Exact Mass257.00
IUPAC Nameethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate
SMILESCCOC(=O)c1cc(CCl)cc(Cl)c1C#N
InChIInChI=1S/C11H9Cl2NO2/c1-2-16-11(15)8-3-7(5-12)4-10(13)9(8)6-14/h3-4H,2,5H2,1H3
InChIKeyFZHLXHIXNCLWEE-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 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 134651224
ethyl 5-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131612895
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134651196
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765
ethyl 5-chloro-2-cyano-3-sulfanylbenzoate
CID 134650984
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131319566
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 2-(chloromethyl)-3-cyano-5-ethylbenzoate
CID 134651201
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134651167
ethyl 2-(chloromethyl)-3-cyano-5-methylbenzoate
CID 131611900

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate?
The IUPAC name of ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate (CID 131265758) is ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate.
What is the SMILES notation for ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate?
The canonical SMILES for ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate is CCOC(=O)c1cc(CCl)cc(Cl)c1C#N.
What is the InChIKey of ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate?
The InChIKey is FZHLXHIXNCLWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2/c1-2-16-11(15)8-3-7(5-12)4-10(13)9(8)6-14/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate?
ethyl 3-chloro-5-(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 3-chloro-5-(chloromethyl)-2-cyanobenzoate is sourced from PubChem (CID 131265758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).