3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile

C16H12BrNO — CID 43333924

IUPAC3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccccc1C(C#N)C(=O)c1ccccc1Br
InChIInChI=1S/C16H12BrNO/c1-11-6-2-3-7-12(11)14(10-18)16(19)13-8-4-5-9-15(13)17/h2-9,14H,1H3
InChIKeyYUXPMMXHMAZMLV-UHFFFAOYSA-N
MW314.18 g/mol
LogP4.25
Rot. Bonds3

About 3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile

3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile (PubChem CID 43333924) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
PubChem CID43333924
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccccc1C(C#N)C(=O)c1ccccc1Br
InChIInChI=1S/C16H12BrNO/c1-11-6-2-3-7-12(11)14(10-18)16(19)13-8-4-5-9-15(13)17/h2-9,14H,1H3
InChIKeyYUXPMMXHMAZMLV-UHFFFAOYSA-N
XLogP4.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65308011
3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333910
3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 63048605
3-(2-bromo-3-methylphenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107982685
2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62828763
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
2-(2-methylphenyl)-3-oxo-3-pyrimidin-2-ylpropanenitrile
CID 114552543
3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 102801609
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731
3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 43157185
2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile
CID 43156734
3-(2-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43156782

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile (CID 43333924) is 3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile is Cc1ccccc1C(C#N)C(=O)c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The InChIKey is YUXPMMXHMAZMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO/c1-11-6-2-3-7-12(11)14(10-18)16(19)13-8-4-5-9-15(13)17/h2-9,14H,1H3.
What are the key properties of 3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile?
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile has a molecular weight of 314.18 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43333924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).