methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate

C12H12BrNO4 — CID 19622654

IUPACmethyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate
SMILESCCOc1cc(C#N)c(Br)cc1OCC(=O)OC
InChIInChI=1S/C12H12BrNO4/c1-3-17-10-4-8(6-14)9(13)5-11(10)18-7-12(15)16-2/h4-5H,3,7H2,1-2H3
InChIKeyBTFUPYQYYRAYAD-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.27
Rot. Bonds5

About methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate

methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate (PubChem CID 19622654) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate
PubChem CID19622654
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Namemethyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate
SMILESCCOc1cc(C#N)c(Br)cc1OCC(=O)OC
InChIInChI=1S/C12H12BrNO4/c1-3-17-10-4-8(6-14)9(13)5-11(10)18-7-12(15)16-2/h4-5H,3,7H2,1-2H3
InChIKeyBTFUPYQYYRAYAD-UHFFFAOYSA-N
XLogP2.27
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetamide
CID 19617618
methyl 2-(5-bromo-2-cyanophenoxy)acetate
CID 163353823
methyl 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]acetate
CID 126218410
methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 126259894
methyl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate
CID 168589164
methyl 2-(5-bromo-4-cyano-2-hydroxyphenyl)acetate
CID 131576437
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390
(5-bromo-4-cyano-2-methoxyphenyl) acetate
CID 4173681
ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate
CID 45371599
methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 60906356
methyl 2-(4-acetyl-2-bromophenoxy)acetate
CID 66868355

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate?
The IUPAC name of methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate (CID 19622654) is methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate.
What is the SMILES notation for methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate?
The canonical SMILES for methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate is CCOc1cc(C#N)c(Br)cc1OCC(=O)OC.
What is the InChIKey of methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate?
The InChIKey is BTFUPYQYYRAYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-3-17-10-4-8(6-14)9(13)5-11(10)18-7-12(15)16-2/h4-5H,3,7H2,1-2H3.
What are the key properties of methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate?
methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate has a molecular weight of 314.14 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate is sourced from PubChem (CID 19622654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).