methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate

C12H12BrNO2 — CID 134614121

IUPACmethyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
SMILESCCc1ccc(CC(=O)OC)c(Br)c1C#N
InChIInChI=1S/C12H12BrNO2/c1-3-8-4-5-9(6-11(15)16-2)12(13)10(8)7-14/h4-5H,3,6H2,1-2H3
InChIKeyOMRAOXWNBPFXTG-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.60
Rot. Bonds3

About methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate

methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate (PubChem CID 134614121) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
PubChem CID134614121
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Namemethyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
SMILESCCc1ccc(CC(=O)OC)c(Br)c1C#N
InChIInChI=1S/C12H12BrNO2/c1-3-8-4-5-9(6-11(15)16-2)12(13)10(8)7-14/h4-5H,3,6H2,1-2H3
InChIKeyOMRAOXWNBPFXTG-UHFFFAOYSA-N
XLogP2.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate
CID 131272423
methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate
CID 134634152
methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134634151
methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
CID 134614082
methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
CID 134658068
methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134613771
methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate
CID 134613987
methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate
CID 134614048
methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate
CID 131030120
methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
CID 134613517
methyl 2-(4-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635217

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate?
The IUPAC name of methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate (CID 134614121) is methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate.
What is the SMILES notation for methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate?
The canonical SMILES for methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate is CCc1ccc(CC(=O)OC)c(Br)c1C#N.
What is the InChIKey of methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate?
The InChIKey is OMRAOXWNBPFXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-3-8-4-5-9(6-11(15)16-2)12(13)10(8)7-14/h4-5H,3,6H2,1-2H3.
What are the key properties of methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate?
methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate has a molecular weight of 282.14 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate is sourced from PubChem (CID 134614121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).