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

C11H10ClNO3 — CID 131492554

IUPACmethyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(CCl)c(C#N)c1O
InChIInChI=1S/C11H10ClNO3/c1-16-10(14)4-7-2-3-8(5-12)9(6-13)11(7)15/h2-3,15H,4-5H2,1H3
InChIKeyGUBZDUOUKTUUFW-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.72
Rot. Bonds3

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

methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate (PubChem CID 131492554) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
PubChem CID131492554
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Namemethyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(CCl)c(C#N)c1O
InChIInChI=1S/C11H10ClNO3/c1-16-10(14)4-7-2-3-8(5-12)9(6-13)11(7)15/h2-3,15H,4-5H2,1H3
InChIKeyGUBZDUOUKTUUFW-UHFFFAOYSA-N
XLogP1.72
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(chloromethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134635019
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-methylphenyl]acetate
CID 131383568
methyl 2-[3-(chloromethyl)-2-cyano-4-fluorophenyl]acetate
CID 131413135
methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134635282
methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate
CID 131413127
methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
CID 134613517
methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131525230
methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate
CID 171029896
methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate?
The IUPAC name of methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate (CID 131492554) is methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate.
What is the SMILES notation for methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate?
The canonical SMILES for methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate is COC(=O)Cc1ccc(CCl)c(C#N)c1O.
What is the InChIKey of methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate?
The InChIKey is GUBZDUOUKTUUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-16-10(14)4-7-2-3-8(5-12)9(6-13)11(7)15/h2-3,15H,4-5H2,1H3.
What are the key properties of methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate?
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate has a molecular weight of 239.66 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate is sourced from PubChem (CID 131492554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).