ethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate

C14H14BrNO3 — CID 134654597

IUPACethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)cc(C(=O)C(C)Br)c1
InChIInChI=1S/C14H14BrNO3/c1-3-19-13(17)7-10-4-11(8-16)6-12(5-10)14(18)9(2)15/h4-6,9H,3,7H2,1-2H3
InChIKeyFZOYHWWWEDTJDN-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.63
Rot. Bonds5

About ethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate

ethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate (PubChem CID 134654597) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is ethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate
PubChem CID134654597
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Nameethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)cc(C(=O)C(C)Br)c1
InChIInChI=1S/C14H14BrNO3/c1-3-19-13(17)7-10-4-11(8-16)6-12(5-10)14(18)9(2)15/h4-6,9H,3,7H2,1-2H3
InChIKeyFZOYHWWWEDTJDN-UHFFFAOYSA-N
XLogP2.63
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.63
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

3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid
CID 134653422
ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate
CID 134614787
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611
ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate
CID 134652863
ethyl 3-cyano-5-(methoxymethyl)benzoate
CID 22996220
ethyl 2-[3-(bromomethyl)-4-cyano-5-sulfanylphenyl]acetate
CID 134652883
ethyl 2-[4-(aminomethyl)-3-cyano-5-ethylphenyl]acetate
CID 134652047
ethyl 2-[3-cyano-5-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134614616
ethyl 2-[3-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetate
CID 134654811
ethyl 2-[4-cyano-3-(difluoromethyl)-5-iodophenyl]acetate
CID 134653725
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate?
The IUPAC name of ethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate (CID 134654597) is ethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate?
The canonical SMILES for ethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate is CCOC(=O)Cc1cc(C#N)cc(C(=O)C(C)Br)c1.
What is the InChIKey of ethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate?
The InChIKey is FZOYHWWWEDTJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-3-19-13(17)7-10-4-11(8-16)6-12(5-10)14(18)9(2)15/h4-6,9H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate?
ethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate has a molecular weight of 324.17 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate is sourced from PubChem (CID 134654597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).