3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile

C15H18BrNO — CID 55071926

IUPAC3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1CC(Br)C(=O)C(C)(C)C
InChIInChI=1S/C15H18BrNO/c1-10-5-6-11(9-17)7-12(10)8-13(16)14(18)15(2,3)4/h5-7,13H,8H2,1-4H3
InChIKeyRYOSWTNJIFGBDZ-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.79
Rot. Bonds3

About 3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile

3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile (PubChem CID 55071926) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile
PubChem CID55071926
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC Name3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1CC(Br)C(=O)C(C)(C)C
InChIInChI=1S/C15H18BrNO/c1-10-5-6-11(9-17)7-12(10)8-13(16)14(18)15(2,3)4/h5-7,13H,8H2,1-4H3
InChIKeyRYOSWTNJIFGBDZ-UHFFFAOYSA-N
XLogP3.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile
CID 70878550
methyl N-[(5-cyano-2-methylphenyl)methyl]carbamate
CID 90111724
N-(5-cyano-2-methylphenyl)-2,2-dimethylbutanamide
CID 62678428
2-bromo-3-(2-chloro-4-cyanophenyl)propanamide
CID 107810355
4-(2-bromopropanoyl)-3-methylbenzonitrile
CID 130864842
N-(5-cyano-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602590
4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile
CID 168996806
1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea
CID 94826096
methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate
CID 171238118
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
2-amino-3-(5-cyano-2-methylanilino)propanoic acid
CID 103248485

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile?
The IUPAC name of 3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile (CID 55071926) is 3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile?
The canonical SMILES for 3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1CC(Br)C(=O)C(C)(C)C.
What is the InChIKey of 3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile?
The InChIKey is RYOSWTNJIFGBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO/c1-10-5-6-11(9-17)7-12(10)8-13(16)14(18)15(2,3)4/h5-7,13H,8H2,1-4H3.
What are the key properties of 3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile?
3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile has a molecular weight of 308.22 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,4-dimethyl-3-oxopentyl)-4-methylbenzonitrile is sourced from PubChem (CID 55071926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).