3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile

C17H14BrNO — CID 81471888

IUPAC3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(C#N)C(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C17H14BrNO/c1-11-3-6-13(7-4-11)15(10-19)17(20)14-8-5-12(2)16(18)9-14/h3-9,15H,1-2H3
InChIKeyCMLLSEZVIHEARW-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.56
Rot. Bonds3

About 3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile

3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile (PubChem CID 81471888) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
PubChem CID81471888
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(C#N)C(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C17H14BrNO/c1-11-3-6-13(7-4-11)15(10-19)17(20)14-8-5-12(2)16(18)9-14/h3-9,15H,1-2H3
InChIKeyCMLLSEZVIHEARW-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-(3-bromo-4-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 81472043
3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829978
2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 43334171
2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 177491545
3-(5-bromo-2-chlorophenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829977
3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 104853026
3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955663
1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone
CID 81471585
3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525107
(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
CID 94254668
2-cyano-N-methyl-2-(4-methylphenyl)acetamide
CID 130010975
N-(3-bromo-4-methylphenyl)-2-cyano-2-phenylacetamide
CID 63334572

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile (CID 81471888) is 3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile is Cc1ccc(C(C#N)C(=O)c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile?
The InChIKey is CMLLSEZVIHEARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO/c1-11-3-6-13(7-4-11)15(10-19)17(20)14-8-5-12(2)16(18)9-14/h3-9,15H,1-2H3.
What are the key properties of 3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile?
3-(3-bromo-4-methylphenyl)-2-(4-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-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 81471888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).