ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate

C14H16BrNO2 — CID 117049674

IUPACethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
SMILESCCOC(=O)C(C)(CCC#N)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO2/c1-3-18-13(17)14(2,9-4-10-16)11-5-7-12(15)8-6-11/h5-8H,3-4,9H2,1-2H3
InChIKeyOWLDQOJFSZQIPG-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.57
Rot. Bonds5

About ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate

ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate (PubChem CID 117049674) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
PubChem CID117049674
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Nameethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
SMILESCCOC(=O)C(C)(CCC#N)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO2/c1-3-18-13(17)14(2,9-4-10-16)11-5-7-12(15)8-6-11/h5-8H,3-4,9H2,1-2H3
InChIKeyOWLDQOJFSZQIPG-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate
CID 117049634
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049641
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
CID 117049504
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate
CID 117049494
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate?
The IUPAC name of ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate (CID 117049674) is ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate is CCOC(=O)C(C)(CCC#N)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate?
The InChIKey is OWLDQOJFSZQIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-3-18-13(17)14(2,9-4-10-16)11-5-7-12(15)8-6-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate?
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate has a molecular weight of 310.19 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate is sourced from PubChem (CID 117049674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).