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

C13H14ClNO2 — CID 134613795

IUPACmethyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate
SMILESCCc1c(CC(=O)OC)ccc(C#N)c1CCl
InChIInChI=1S/C13H14ClNO2/c1-3-11-9(6-13(16)17-2)4-5-10(8-15)12(11)7-14/h4-5H,3,6-7H2,1-2H3
InChIKeyYQMQOBRCRWMXRT-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.57
Rot. Bonds4

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

methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate (PubChem CID 134613795) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate
PubChem CID134613795
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Namemethyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate
SMILESCCc1c(CC(=O)OC)ccc(C#N)c1CCl
InChIInChI=1S/C13H14ClNO2/c1-3-11-9(6-13(16)17-2)4-5-10(8-15)12(11)7-14/h4-5H,3,6-7H2,1-2H3
InChIKeyYQMQOBRCRWMXRT-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-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
CID 134614082
methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
CID 134613517
methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate
CID 131383568
methyl 2-[3-(chloromethyl)-6-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134635050
methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
CID 131608915
methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134613771
methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate
CID 134634845
ethyl 2-[3-bromo-2-(chloromethyl)-4-cyanophenyl]acetate
CID 134652438
2,3,4-triethylbenzonitrile
CID 22750758
ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
CID 134614781
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
CID 134658068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate?
The IUPAC name of methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate (CID 134613795) is methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate.
What is the SMILES notation for methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate?
The canonical SMILES for methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate is CCc1c(CC(=O)OC)ccc(C#N)c1CCl.
What is the InChIKey of methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate?
The InChIKey is YQMQOBRCRWMXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-3-11-9(6-13(16)17-2)4-5-10(8-15)12(11)7-14/h4-5H,3,6-7H2,1-2H3.
What are the key properties of methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate?
methyl 2-[3-(chloromethyl)-4-cyano-2-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-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate is sourced from PubChem (CID 134613795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).