ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate

C13H14BrNO2 — CID 134648742

IUPACethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate
SMILESCCOC(=O)c1ccc(CBr)c(CCC#N)c1
InChIInChI=1S/C13H14BrNO2/c1-2-17-13(16)11-5-6-12(9-14)10(8-11)4-3-7-15/h5-6,8H,2-4,9H2,1H3
InChIKeyOLGJABLGWNYKAD-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.21
Rot. Bonds5

About ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate

ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate (PubChem CID 134648742) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate
PubChem CID134648742
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate
SMILESCCOC(=O)c1ccc(CBr)c(CCC#N)c1
InChIInChI=1S/C13H14BrNO2/c1-2-17-13(16)11-5-6-12(9-14)10(8-11)4-3-7-15/h5-6,8H,2-4,9H2,1H3
InChIKeyOLGJABLGWNYKAD-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
CID 134640812
ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
CID 134648738
ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate
CID 134643745
ethyl 4-(bromomethyl)-3-(3-chloro-2-oxopropyl)benzoate
CID 134648844
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
CID 134644302
ethyl 2-(2-cyanoethyl)-5-iodobenzoate
CID 134642684
ethyl 4-ethyl-3-(3-oxopropyl)benzoate
CID 134641777
ethyl 4-hydroxy-3-(2-hydroxyethyl)benzoate
CID 119089114
ethyl 4-amino-3-(3-bromopropyl)benzoate
CID 134643213

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate?
The IUPAC name of ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate (CID 134648742) is ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate.
What is the SMILES notation for ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate?
The canonical SMILES for ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate is CCOC(=O)c1ccc(CBr)c(CCC#N)c1.
What is the InChIKey of ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate?
The InChIKey is OLGJABLGWNYKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-2-17-13(16)11-5-6-12(9-14)10(8-11)4-3-7-15/h5-6,8H,2-4,9H2,1H3.
What are the key properties of ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate?
ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate has a molecular weight of 296.16 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate is sourced from PubChem (CID 134648742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).