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

C17H14BrNO2 — CID 43334112

IUPAC2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile
SMILESCCOc1ccc(C(=O)C(C#N)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H14BrNO2/c1-2-21-15-9-5-13(6-10-15)17(20)16(11-19)12-3-7-14(18)8-4-12/h3-10,16H,2H2,1H3
InChIKeyAZVOLVCWAPORTQ-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.34
Rot. Bonds5

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

2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile (PubChem CID 43334112) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile
PubChem CID43334112
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile
SMILESCCOc1ccc(C(=O)C(C#N)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H14BrNO2/c1-2-21-15-9-5-13(6-10-15)17(20)16(11-19)12-3-7-14(18)8-4-12/h3-10,16H,2H2,1H3
InChIKeyAZVOLVCWAPORTQ-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

3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 43157185
2-(4-ethoxyphenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43334740
2-cyano-2-(4-ethoxyphenyl)acetic acid
CID 63272630
2-(4-ethoxybenzoyl)-3-methylbutanenitrile
CID 61311634
2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile
CID 63833452
2-(4-ethoxyphenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 103118513
2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
CID 107972442
(2S)-2-(4-bromophenyl)-3-oxopentanenitrile
CID 93025651
3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 102801620
2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile
CID 82140783
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile (CID 43334112) is 2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile is CCOc1ccc(C(=O)C(C#N)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile?
The InChIKey is AZVOLVCWAPORTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-2-21-15-9-5-13(6-10-15)17(20)16(11-19)12-3-7-14(18)8-4-12/h3-10,16H,2H2,1H3.
What are the key properties of 2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile?
2-(4-bromophenyl)-3-(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 2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43334112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).