tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate

C13H14BrNO3 — CID 58521856

IUPACtert-butyl 2-(2-bromo-4-cyanophenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C#N)cc1Br
InChIInChI=1S/C13H14BrNO3/c1-13(2,3)18-12(16)8-17-11-5-4-9(7-15)6-10(11)14/h4-6H,8H2,1-3H3
InChIKeyAZBVEQDEZCWHMU-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate

tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate (PubChem CID 58521856) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-bromo-4-cyanophenoxy)acetate
PubChem CID58521856
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Nametert-butyl 2-(2-bromo-4-cyanophenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C#N)cc1Br
InChIInChI=1S/C13H14BrNO3/c1-13(2,3)18-12(16)8-17-11-5-4-9(7-15)6-10(11)14/h4-6H,8H2,1-3H3
InChIKeyAZBVEQDEZCWHMU-UHFFFAOYSA-N
XLogP3.04
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(2-methylprop-2-enoxy)benzonitrile
CID 117383055
tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 58521827
3-(2-bromo-4-cyanophenoxy)propanoic acid
CID 175668379
tert-butyl 4-[(2-bromo-4-cyanophenoxy)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67280018
tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate
CID 116659181
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
CID 71286718
CID 71286718
3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 104561498
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 30062305
tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate
CID 142585779
4-(2-aminoethoxy)-3-bromobenzonitrile
CID 82800339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate?
The IUPAC name of tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate (CID 58521856) is tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate.
What is the SMILES notation for tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate?
The canonical SMILES for tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate is CC(C)(C)OC(=O)COc1ccc(C#N)cc1Br.
What is the InChIKey of tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate?
The InChIKey is AZBVEQDEZCWHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-13(2,3)18-12(16)8-17-11-5-4-9(7-15)6-10(11)14/h4-6H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate?
tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate has a molecular weight of 312.16 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate is sourced from PubChem (CID 58521856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).