methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate

C12H12ClNO2 — CID 131383568

IUPACmethyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate
SMILESCOC(=O)Cc1ccc(C)c(C#N)c1CCl
InChIInChI=1S/C12H12ClNO2/c1-8-3-4-9(5-12(15)16-2)10(6-13)11(8)7-14/h3-4H,5-6H2,1-2H3
InChIKeyYZVDKQSWDOKBIK-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.32
Rot. Bonds3

About methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate

methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate (PubChem CID 131383568) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate
PubChem CID131383568
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Namemethyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate
SMILESCOC(=O)Cc1ccc(C)c(C#N)c1CCl
InChIInChI=1S/C12H12ClNO2/c1-8-3-4-9(5-12(15)16-2)10(6-13)11(8)7-14/h3-4H,5-6H2,1-2H3
InChIKeyYZVDKQSWDOKBIK-UHFFFAOYSA-N
XLogP2.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.32
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-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
CID 131608915
methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134634307
methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate
CID 134613795
methyl 2-[3-(chloromethyl)-2-cyano-4-fluorophenyl]acetate
CID 131413135
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554
2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid
CID 131521523
ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate
CID 134640322
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-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate
CID 134635184
methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134635282

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate?
The IUPAC name of methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate (CID 131383568) is methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate?
The canonical SMILES for methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate is COC(=O)Cc1ccc(C)c(C#N)c1CCl.
What is the InChIKey of methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate?
The InChIKey is YZVDKQSWDOKBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-8-3-4-9(5-12(15)16-2)10(6-13)11(8)7-14/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate?
methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate has a molecular weight of 237.69 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate is sourced from PubChem (CID 131383568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).