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

C13H14ClNO2 — CID 134614082

IUPACmethyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
SMILESCCc1ccc(CC(=O)OC)c(CCl)c1C#N
InChIInChI=1S/C13H14ClNO2/c1-3-9-4-5-10(6-13(16)17-2)11(7-14)12(9)8-15/h4-5H,3,6-7H2,1-2H3
InChIKeyNZBBYUVEWSUDNM-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.57
Rot. Bonds4

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

methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate (PubChem CID 134614082) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
PubChem CID134614082
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Namemethyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
SMILESCCc1ccc(CC(=O)OC)c(CCl)c1C#N
InChIInChI=1S/C13H14ClNO2/c1-3-9-4-5-10(6-13(16)17-2)11(7-14)12(9)8-15/h4-5H,3,6-7H2,1-2H3
InChIKeyNZBBYUVEWSUDNM-UHFFFAOYSA-N
XLogP2.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.57
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-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
CID 131608915
methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate
CID 131383568
methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate
CID 134613795
methyl 2-[3-(chloromethyl)-2-cyano-4-fluorophenyl]acetate
CID 131413135
methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134613771
methyl 2-[2-(chloromethyl)-3-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134634307
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554
methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate
CID 134614048
methyl 2-[3-(chloromethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134635019
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
methyl 6-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131401645

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate?
The IUPAC name of methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate (CID 134614082) is methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate?
The canonical SMILES for methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate is CCc1ccc(CC(=O)OC)c(CCl)c1C#N.
What is the InChIKey of methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate?
The InChIKey is NZBBYUVEWSUDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-3-9-4-5-10(6-13(16)17-2)11(7-14)12(9)8-15/h4-5H,3,6-7H2,1-2H3.
What are the key properties of methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate?
methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate has a molecular weight of 251.71 g/mol, XLogP of 2.57, 4 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-ethylphenyl]acetate is sourced from PubChem (CID 134614082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).