[(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate

C11H9Br2NO3 — CID 7992560

IUPAC[(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate
SMILESC[C@H](C#N)OC(=O)COc1ccc(Br)cc1Br
InChIInChI=1S/C11H9Br2NO3/c1-7(5-14)17-11(15)6-16-10-3-2-8(12)4-9(10)13/h2-4,7H,6H2,1H3/t7-/m1/s1
InChIKeyYSVMDALAAXJMLW-SSDOTTSWSA-N
MW363.01 g/mol
LogP3.05
Rot. Bonds4

About [(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate

[(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate (PubChem CID 7992560) has the molecular formula C11H9Br2NO3 and a molecular weight of 363.01 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate
PubChem CID7992560
Molecular FormulaC11H9Br2NO3
Molecular Weight363.01 g/mol
Exact Mass360.89
IUPAC Name[(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate
SMILESC[C@H](C#N)OC(=O)COc1ccc(Br)cc1Br
InChIInChI=1S/C11H9Br2NO3/c1-7(5-14)17-11(15)6-16-10-3-2-8(12)4-9(10)13/h2-4,7H,6H2,1H3/t7-/m1/s1
InChIKeyYSVMDALAAXJMLW-SSDOTTSWSA-N
XLogP3.05
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.01
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
1-(2,4-dibromophenoxy)butan-2-one
CID 62038524
naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate
CID 23010996
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate
CID 8957650
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 54991092
[(1R)-1-cyanoethyl] 2-naphthalen-2-yloxyacetate
CID 8821377
3-(2,4-dibromophenoxy)-2-methylpropanoic acid
CID 43538016
methyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]acetate
CID 63365900
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
2-(2,4-dibromophenoxy)-N-methoxyacetamide
CID 33099382
propan-2-yl 2-[4-(2-aminoethyl)-2-bromophenoxy]acetate
CID 55147916
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525758

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate?
The IUPAC name of [(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate (CID 7992560) is [(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate?
The canonical SMILES for [(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate is C[C@H](C#N)OC(=O)COc1ccc(Br)cc1Br.
What is the InChIKey of [(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate?
The InChIKey is YSVMDALAAXJMLW-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H9Br2NO3/c1-7(5-14)17-11(15)6-16-10-3-2-8(12)4-9(10)13/h2-4,7H,6H2,1H3/t7-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate?
[(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate has a molecular weight of 363.01 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate is sourced from PubChem (CID 7992560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).