ethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate

C13H14BrNO2 — CID 134632882

IUPACethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(Br)cc(CCC#N)c1
InChIInChI=1S/C13H14BrNO2/c1-2-17-13(16)9-11-6-10(4-3-5-15)7-12(14)8-11/h6-8H,2-4,9H2,1H3
InChIKeyRTTXKBRMJJDZTF-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.01
Rot. Bonds5

About ethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate

ethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate (PubChem CID 134632882) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate
PubChem CID134632882
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(Br)cc(CCC#N)c1
InChIInChI=1S/C13H14BrNO2/c1-2-17-13(16)9-11-6-10(4-3-5-15)7-12(14)8-11/h6-8H,2-4,9H2,1H3
InChIKeyRTTXKBRMJJDZTF-UHFFFAOYSA-N
XLogP3.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-5-methylphenyl)propanenitrile
CID 84789585
3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid
CID 134653422
2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid
CID 134621487
ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate
CID 134638501
ethyl 3-(3-bromo-5-hydroxyphenyl)propanoate
CID 134638917
ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
CID 134648738
ethyl 3-(2-cyanoethyl)-5-methoxybenzoate
CID 134641956
ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
CID 134644382
ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate
CID 134652863
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611
CID 57459210
CID 57459210
ethyl 2-[3-(bromomethyl)-4-cyano-5-sulfanylphenyl]acetate
CID 134652883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate (CID 134632882) is ethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate is CCOC(=O)Cc1cc(Br)cc(CCC#N)c1.
What is the InChIKey of ethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate?
The InChIKey is RTTXKBRMJJDZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-2-17-13(16)9-11-6-10(4-3-5-15)7-12(14)8-11/h6-8H,2-4,9H2,1H3.
What are the key properties of ethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate?
ethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate has a molecular weight of 296.16 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate is sourced from PubChem (CID 134632882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).