2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile

C18H16BrNO — CID 43560769

IUPAC2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile
SMILESCc1cc(C)c(C(=O)C(C#N)c2cccc(Br)c2)c(C)c1
InChIInChI=1S/C18H16BrNO/c1-11-7-12(2)17(13(3)8-11)18(21)16(10-20)14-5-4-6-15(19)9-14/h4-9,16H,1-3H3
InChIKeyVZZDGEKVOOFNOQ-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.86
Rot. Bonds3

About 2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile

2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile (PubChem CID 43560769) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile
PubChem CID43560769
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile
SMILESCc1cc(C)c(C(=O)C(C#N)c2cccc(Br)c2)c(C)c1
InChIInChI=1S/C18H16BrNO/c1-11-7-12(2)17(13(3)8-11)18(21)16(10-20)14-5-4-6-15(19)9-14/h4-9,16H,1-3H3
InChIKeyVZZDGEKVOOFNOQ-UHFFFAOYSA-N
XLogP4.86
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768
2-(3-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096954
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile
CID 43560772
2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43560690
2-(3-bromophenyl)-3-(2,5-dichlorophenyl)-3-oxopropanenitrile
CID 43560765
3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 104853029
2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503285
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43629950
3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 104853026
2-(3-bromophenyl)-3-(2-chlorofuran-3-yl)-3-oxopropanenitrile
CID 106687451

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile?
The IUPAC name of 2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile (CID 43560769) is 2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile.
What is the SMILES notation for 2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile?
The canonical SMILES for 2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile is Cc1cc(C)c(C(=O)C(C#N)c2cccc(Br)c2)c(C)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile?
The InChIKey is VZZDGEKVOOFNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO/c1-11-7-12(2)17(13(3)8-11)18(21)16(10-20)14-5-4-6-15(19)9-14/h4-9,16H,1-3H3.
What are the key properties of 2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile?
2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile has a molecular weight of 342.24 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile is sourced from PubChem (CID 43560769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).