3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile

C17H14BrNO — CID 65308011

IUPAC3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(Br)cc1C(=O)C(C#N)c1ccccc1C
InChIInChI=1S/C17H14BrNO/c1-11-5-3-4-6-14(11)16(10-19)17(20)15-9-13(18)8-7-12(15)2/h3-9,16H,1-2H3
InChIKeyRHWWNWHMPPKONY-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.56
Rot. Bonds3

About 3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile

3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile (PubChem CID 65308011) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
PubChem CID65308011
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(Br)cc1C(=O)C(C#N)c1ccccc1C
InChIInChI=1S/C17H14BrNO/c1-11-5-3-4-6-14(11)16(10-19)17(20)15-9-13(18)8-7-12(15)2/h3-9,16H,1-2H3
InChIKeyRHWWNWHMPPKONY-UHFFFAOYSA-N
XLogP4.56
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 63048605
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333910
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 114373103
3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43629950
2-(2-methylphenyl)-3-oxo-3-pyrimidin-2-ylpropanenitrile
CID 114552543
5-bromo-2-methyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 65311896
3-(2-bromo-3-methylphenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107982685
3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 102801609
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile (CID 65308011) is 3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile is Cc1ccc(Br)cc1C(=O)C(C#N)c1ccccc1C.
What is the InChIKey of 3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The InChIKey is RHWWNWHMPPKONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO/c1-11-5-3-4-6-14(11)16(10-19)17(20)15-9-13(18)8-7-12(15)2/h3-9,16H,1-2H3.
What are the key properties of 3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile has a molecular weight of 328.21 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 65308011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).