ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate

C14H16BrNO2 — CID 134655109

IUPACethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)cc1CCCBr
InChIInChI=1S/C14H16BrNO2/c1-2-18-14(17)9-13-6-5-11(10-16)8-12(13)4-3-7-15/h5-6,8H,2-4,7,9H2,1H3
InChIKeyXGKFKCYBSSABBI-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.99
Rot. Bonds6

About ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate

ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate (PubChem CID 134655109) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate
PubChem CID134655109
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Nameethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)cc1CCCBr
InChIInChI=1S/C14H16BrNO2/c1-2-18-14(17)9-13-6-5-11(10-16)8-12(13)4-3-7-15/h5-6,8H,2-4,7,9H2,1H3
InChIKeyXGKFKCYBSSABBI-UHFFFAOYSA-N
XLogP2.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate
CID 134653415
ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate
CID 134614787
ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
CID 134640812
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257
ethyl 2-[2-(2-bromoethyl)phenyl]acetate
CID 174487319
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
ethyl 2-[3-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134654914

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate?
The IUPAC name of ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate (CID 134655109) is ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate?
The canonical SMILES for ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate is CCOC(=O)Cc1ccc(C#N)cc1CCCBr.
What is the InChIKey of ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate?
The InChIKey is XGKFKCYBSSABBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-2-18-14(17)9-13-6-5-11(10-16)8-12(13)4-3-7-15/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate?
ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate has a molecular weight of 310.19 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate is sourced from PubChem (CID 134655109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).