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

C17H14BrNO2 — CID 43157185

IUPAC3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
SMILESCCOc1ccc(C(C#N)C(=O)c2ccccc2Br)cc1
InChIInChI=1S/C17H14BrNO2/c1-2-21-13-9-7-12(8-10-13)15(11-19)17(20)14-5-3-4-6-16(14)18/h3-10,15H,2H2,1H3
InChIKeyRITRXCLUMRRDCR-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.34
Rot. Bonds5

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

3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile (PubChem CID 43157185) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
PubChem CID43157185
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
SMILESCCOc1ccc(C(C#N)C(=O)c2ccccc2Br)cc1
InChIInChI=1S/C17H14BrNO2/c1-2-21-13-9-7-12(8-10-13)15(11-19)17(20)14-5-3-4-6-16(14)18/h3-10,15H,2H2,1H3
InChIKeyRITRXCLUMRRDCR-UHFFFAOYSA-N
XLogP4.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 43334112
2-cyano-2-(4-ethoxyphenyl)acetic acid
CID 63272630
3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 102801620
2-(4-ethoxyphenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43334740
2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
CID 107972442
2-(4-ethoxyphenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 103118513
2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile
CID 63833452
2-(4-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79215749
3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 107982674
3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile
CID 113224931
3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43157209
2-bromo-2-(4-ethoxyphenyl)acetonitrile
CID 83086822

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile (CID 43157185) is 3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile is CCOc1ccc(C(C#N)C(=O)c2ccccc2Br)cc1.
What is the InChIKey of 3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile?
The InChIKey is RITRXCLUMRRDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-2-21-13-9-7-12(8-10-13)15(11-19)17(20)14-5-3-4-6-16(14)18/h3-10,15H,2H2,1H3.
What are the key properties of 3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile?
3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile has a molecular weight of 344.21 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43157185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).