2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile

C17H16BrNO — CID 82140783

IUPAC2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile
SMILESCCOc1ccc(CC(C#N)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO/c1-2-20-17-9-3-13(4-10-17)11-15(12-19)14-5-7-16(18)8-6-14/h3-10,15H,2,11H2,1H3
InChIKeyQUCRAICATFUBQA-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.70
Rot. Bonds5

About 2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile

2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile (PubChem CID 82140783) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile
PubChem CID82140783
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile
SMILESCCOc1ccc(CC(C#N)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO/c1-2-20-17-9-3-13(4-10-17)11-15(12-19)14-5-7-16(18)8-6-14/h3-10,15H,2,11H2,1H3
InChIKeyQUCRAICATFUBQA-UHFFFAOYSA-N
XLogP4.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139986
4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
CID 82139689
2-bromo-2-(4-ethoxyphenyl)acetonitrile
CID 83086822
2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 43334112
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921
3-(4-ethylphenyl)-2-(4-methylphenyl)propanenitrile
CID 82087236
4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140089
1-[chloro-(4-ethoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431022
4-[2-(4-bromophenyl)-2-methoxyethyl]benzonitrile
CID 146168388
1-(2-bromopropyl)-4-ethoxybenzene
CID 82254885
2-ethoxy-2-(4-ethoxyphenyl)acetonitrile
CID 66072555
4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene
CID 114033411

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile (CID 82140783) is 2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile is CCOc1ccc(CC(C#N)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile?
The InChIKey is QUCRAICATFUBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-2-20-17-9-3-13(4-10-17)11-15(12-19)14-5-7-16(18)8-6-14/h3-10,15H,2,11H2,1H3.
What are the key properties of 2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile?
2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile has a molecular weight of 330.23 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile is sourced from PubChem (CID 82140783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).