methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate

C11H9Cl2NO2 — CID 131608915

IUPACmethyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
SMILESCOC(=O)Cc1ccc(Cl)c(C#N)c1CCl
InChIInChI=1S/C11H9Cl2NO2/c1-16-11(15)4-7-2-3-10(13)9(6-14)8(7)5-12/h2-3H,4-5H2,1H3
InChIKeySEMHYXIQFHOINP-UHFFFAOYSA-N
MW258.10 g/mol
LogP2.67
Rot. Bonds3

About methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate

methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate (PubChem CID 131608915) has the molecular formula C11H9Cl2NO2 and a molecular weight of 258.10 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
PubChem CID131608915
Molecular FormulaC11H9Cl2NO2
Molecular Weight258.10 g/mol
Exact Mass257.00
IUPAC Namemethyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
SMILESCOC(=O)Cc1ccc(Cl)c(C#N)c1CCl
InChIInChI=1S/C11H9Cl2NO2/c1-16-11(15)4-7-2-3-10(13)9(6-14)8(7)5-12/h2-3H,4-5H2,1H3
InChIKeySEMHYXIQFHOINP-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
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

methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
CID 134614082
methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate
CID 131383568
methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134634307
methyl 2-[3-(chloromethyl)-2-cyano-4-fluorophenyl]acetate
CID 131413135
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554
methyl 2-[3-(aminomethyl)-6-chloro-2-cyanophenyl]acetate
CID 134658169
methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate
CID 134613795
methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate
CID 131434355
methyl 2-[3-(chloromethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134635019
methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134613771
methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate
CID 171029896
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate?
The IUPAC name of methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate (CID 131608915) is methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate?
The canonical SMILES for methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate is COC(=O)Cc1ccc(Cl)c(C#N)c1CCl.
What is the InChIKey of methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate?
The InChIKey is SEMHYXIQFHOINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2/c1-16-11(15)4-7-2-3-10(13)9(6-14)8(7)5-12/h2-3H,4-5H2,1H3.
What are the key properties of methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate?
methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate has a molecular weight of 258.10 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate is sourced from PubChem (CID 131608915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).