4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile

C12H12BrNO — CID 66480613

IUPAC4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile
SMILESCc1cc(C(=O)C(C)CC#N)ccc1Br
InChIInChI=1S/C12H12BrNO/c1-8(5-6-14)12(15)10-3-4-11(13)9(2)7-10/h3-4,7-8H,5H2,1-2H3
InChIKeyOXIZEPXFHRFUCZ-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.49
Rot. Bonds3

About 4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile

4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile (PubChem CID 66480613) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile
PubChem CID66480613
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile
SMILESCc1cc(C(=O)C(C)CC#N)ccc1Br
InChIInChI=1S/C12H12BrNO/c1-8(5-6-14)12(15)10-3-4-11(13)9(2)7-10/h3-4,7-8H,5H2,1-2H3
InChIKeyOXIZEPXFHRFUCZ-UHFFFAOYSA-N
XLogP3.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 81436582
1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione
CID 66480813
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile
CID 82038311
4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile
CID 54945510
(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 94173994
1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one
CID 146010752
4-bromo-N-(1-cyanopropan-2-yl)-3-hydroxybenzamide
CID 103872840
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
2-bromo-5-(2-methylpropanoyl)benzonitrile
CID 145269853
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 146010754

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile (CID 66480613) is 4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile is Cc1cc(C(=O)C(C)CC#N)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile?
The InChIKey is OXIZEPXFHRFUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-8(5-6-14)12(15)10-3-4-11(13)9(2)7-10/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile?
4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile has a molecular weight of 266.14 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile is sourced from PubChem (CID 66480613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).