ethyl 2-(2-bromo-5-cyanophenyl)acetate

C11H10BrNO2 — CID 134652096

IUPACethyl 2-(2-bromo-5-cyanophenyl)acetate
SMILESCCOC(=O)Cc1cc(C#N)ccc1Br
InChIInChI=1S/C11H10BrNO2/c1-2-15-11(14)6-9-5-8(7-13)3-4-10(9)12/h3-5H,2,6H2,1H3
InChIKeyAXAUTIOHSTXSCQ-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.43
Rot. Bonds3

About ethyl 2-(2-bromo-5-cyanophenyl)acetate

ethyl 2-(2-bromo-5-cyanophenyl)acetate (PubChem CID 134652096) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is ethyl 2-(2-bromo-5-cyanophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-5-cyanophenyl)acetate
PubChem CID134652096
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Nameethyl 2-(2-bromo-5-cyanophenyl)acetate
SMILESCCOC(=O)Cc1cc(C#N)ccc1Br
InChIInChI=1S/C11H10BrNO2/c1-2-15-11(14)6-9-5-8(7-13)3-4-10(9)12/h3-5H,2,6H2,1H3
InChIKeyAXAUTIOHSTXSCQ-UHFFFAOYSA-N
XLogP2.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate
CID 134653415
ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate
CID 134655109
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
ethyl 2-[2-bromo-4-cyano-6-(hydroxymethyl)phenyl]acetate
CID 134638880
ethyl 2-(2-bromo-5-ethoxyphenyl)acetate
CID 150760921
ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate
CID 134638878
ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate
CID 134614787
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-5-cyanophenyl)acetate?
The IUPAC name of ethyl 2-(2-bromo-5-cyanophenyl)acetate (CID 134652096) is ethyl 2-(2-bromo-5-cyanophenyl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-5-cyanophenyl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-5-cyanophenyl)acetate is CCOC(=O)Cc1cc(C#N)ccc1Br.
What is the InChIKey of ethyl 2-(2-bromo-5-cyanophenyl)acetate?
The InChIKey is AXAUTIOHSTXSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-2-15-11(14)6-9-5-8(7-13)3-4-10(9)12/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-(2-bromo-5-cyanophenyl)acetate?
ethyl 2-(2-bromo-5-cyanophenyl)acetate has a molecular weight of 268.11 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-5-cyanophenyl)acetate is sourced from PubChem (CID 134652096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).