ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate

C14H14BrNO3 — CID 134653415

IUPACethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)cc1CC(=O)CBr
InChIInChI=1S/C14H14BrNO3/c1-2-19-14(18)7-11-4-3-10(9-16)5-12(11)6-13(17)8-15/h3-5H,2,6-8H2,1H3
InChIKeyCJNBWUAEHFFEPN-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.17
Rot. Bonds6

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

ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate (PubChem CID 134653415) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate
PubChem CID134653415
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Nameethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)cc1CC(=O)CBr
InChIInChI=1S/C14H14BrNO3/c1-2-19-14(18)7-11-4-3-10(9-16)5-12(11)6-13(17)8-15/h3-5H,2,6-8H2,1H3
InChIKeyCJNBWUAEHFFEPN-UHFFFAOYSA-N
XLogP2.17
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate
CID 134655109
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 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257
ethyl 2-[3-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134654914
ethyl 2-[3-(chloromethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 165345328
ethyl 2-[2-(bromomethyl)-5-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652599
ethyl 2-[2-(bromomethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134652854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate?
The IUPAC name of ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate (CID 134653415) is ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate?
The canonical SMILES for ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate is CCOC(=O)Cc1ccc(C#N)cc1CC(=O)CBr.
What is the InChIKey of ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate?
The InChIKey is CJNBWUAEHFFEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-2-19-14(18)7-11-4-3-10(9-16)5-12(11)6-13(17)8-15/h3-5H,2,6-8H2,1H3.
What are the key properties of ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate?
ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate has a molecular weight of 324.17 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate is sourced from PubChem (CID 134653415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).