methyl 2-(5-bromo-2-cyanophenoxy)acetate

C10H8BrNO3 — CID 163353823

IUPACmethyl 2-(5-bromo-2-cyanophenoxy)acetate
SMILESCOC(=O)COc1cc(Br)ccc1C#N
InChIInChI=1S/C10H8BrNO3/c1-14-10(13)6-15-9-4-8(11)3-2-7(9)5-12/h2-4H,6H2,1H3
InChIKeySZSWPEJJHGNEEU-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.87
Rot. Bonds3

About methyl 2-(5-bromo-2-cyanophenoxy)acetate

methyl 2-(5-bromo-2-cyanophenoxy)acetate (PubChem CID 163353823) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-cyanophenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-cyanophenoxy)acetate
PubChem CID163353823
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Namemethyl 2-(5-bromo-2-cyanophenoxy)acetate
SMILESCOC(=O)COc1cc(Br)ccc1C#N
InChIInChI=1S/C10H8BrNO3/c1-14-10(13)6-15-9-4-8(11)3-2-7(9)5-12/h2-4H,6H2,1H3
InChIKeySZSWPEJJHGNEEU-UHFFFAOYSA-N
XLogP1.87
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5-bromo-2-methoxyphenoxy)acetate
CID 178201298
methyl 2-(4-bromo-2-ethynylphenoxy)acetate
CID 142605224
methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate
CID 19622654
methyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]acetate
CID 63365900
(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid
CID 131211264
2-(4-bromo-2-cyanophenoxy)-N-propylacetamide
CID 80601766
2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide
CID 80601774
2-(4-bromo-2-cyanophenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 80604720
4-bromo-2-prop-2-ynoxybenzonitrile
CID 114902407
4-bromo-2-[(4-bromophenyl)methoxy]benzonitrile
CID 114902529
N-(4-bromophenyl)-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80710351
2-(4-bromo-2-cyanophenoxy)-N-butylacetamide
CID 80602356

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-cyanophenoxy)acetate?
The IUPAC name of methyl 2-(5-bromo-2-cyanophenoxy)acetate (CID 163353823) is methyl 2-(5-bromo-2-cyanophenoxy)acetate.
What is the SMILES notation for methyl 2-(5-bromo-2-cyanophenoxy)acetate?
The canonical SMILES for methyl 2-(5-bromo-2-cyanophenoxy)acetate is COC(=O)COc1cc(Br)ccc1C#N.
What is the InChIKey of methyl 2-(5-bromo-2-cyanophenoxy)acetate?
The InChIKey is SZSWPEJJHGNEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-14-10(13)6-15-9-4-8(11)3-2-7(9)5-12/h2-4H,6H2,1H3.
What are the key properties of methyl 2-(5-bromo-2-cyanophenoxy)acetate?
methyl 2-(5-bromo-2-cyanophenoxy)acetate has a molecular weight of 270.08 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-cyanophenoxy)acetate is sourced from PubChem (CID 163353823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).