ethyl 2-(4-bromo-2-cyanophenoxy)acetate

C11H10BrNO3 — CID 602870

IUPACethyl 2-(4-bromo-2-cyanophenoxy)acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C#N
InChIInChI=1S/C11H10BrNO3/c1-2-15-11(14)7-16-10-4-3-9(12)5-8(10)6-13/h3-5H,2,7H2,1H3
InChIKeyMHJDCLCMPWGYGX-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-(4-bromo-2-cyanophenoxy)acetate

ethyl 2-(4-bromo-2-cyanophenoxy)acetate (PubChem CID 602870) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-cyanophenoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-cyanophenoxy)acetate
PubChem CID602870
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Nameethyl 2-(4-bromo-2-cyanophenoxy)acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C#N
InChIInChI=1S/C11H10BrNO3/c1-2-15-11(14)7-16-10-4-3-9(12)5-8(10)6-13/h3-5H,2,7H2,1H3
InChIKeyMHJDCLCMPWGYGX-UHFFFAOYSA-N
XLogP2.26
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-cyanophenoxy)acetate?
The IUPAC name of ethyl 2-(4-bromo-2-cyanophenoxy)acetate (CID 602870) is ethyl 2-(4-bromo-2-cyanophenoxy)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-2-cyanophenoxy)acetate?
The canonical SMILES for ethyl 2-(4-bromo-2-cyanophenoxy)acetate is CCOC(=O)COc1ccc(Br)cc1C#N.
What is the InChIKey of ethyl 2-(4-bromo-2-cyanophenoxy)acetate?
The InChIKey is MHJDCLCMPWGYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-2-15-11(14)7-16-10-4-3-9(12)5-8(10)6-13/h3-5H,2,7H2,1H3.
What are the key properties of ethyl 2-(4-bromo-2-cyanophenoxy)acetate?
ethyl 2-(4-bromo-2-cyanophenoxy)acetate has a molecular weight of 284.11 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-cyanophenoxy)acetate is sourced from PubChem (CID 602870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).