ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate

C14H16BrNO2 — CID 134614787

IUPACethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)cc(CBr)c1CC
InChIInChI=1S/C14H16BrNO2/c1-3-13-11(7-14(17)18-4-2)5-10(9-16)6-12(13)8-15/h5-6H,3-4,7-8H2,1-2H3
InChIKeyVXTRBFPPPFULDS-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.12
Rot. Bonds5

About ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate

ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate (PubChem CID 134614787) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate
PubChem CID134614787
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Nameethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)cc(CBr)c1CC
InChIInChI=1S/C14H16BrNO2/c1-3-13-11(7-14(17)18-4-2)5-10(9-16)6-12(13)8-15/h5-6H,3-4,7-8H2,1-2H3
InChIKeyVXTRBFPPPFULDS-UHFFFAOYSA-N
XLogP3.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.12
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 2-[2-(bromomethyl)-5-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652599
methyl 2-(5-cyano-2,3-diethylphenyl)acetate
CID 134613444
ethyl 2-[2-(bromomethyl)-6-cyano-4-methoxyphenyl]acetate
CID 134652910
ethyl 2-[2-(aminomethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134655045
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258
ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257
ethyl 2-[2-bromo-4-cyano-6-(hydroxymethyl)phenyl]acetate
CID 134638880
ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654185
ethyl 2-[4-(bromomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134652867
ethyl 2-[3-(chloromethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 165345328

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate?
The IUPAC name of ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate (CID 134614787) is ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate?
The canonical SMILES for ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate is CCOC(=O)Cc1cc(C#N)cc(CBr)c1CC.
What is the InChIKey of ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate?
The InChIKey is VXTRBFPPPFULDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-3-13-11(7-14(17)18-4-2)5-10(9-16)6-12(13)8-15/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate?
ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate has a molecular weight of 310.19 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate is sourced from PubChem (CID 134614787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).