5-bromo-2-(1-methylcyclobutyl)benzonitrile

C12H12BrN — CID 170060289

IUPAC5-bromo-2-(1-methylcyclobutyl)benzonitrile
SMILESCC1(c2ccc(Br)cc2C#N)CCC1
InChIInChI=1S/C12H12BrN/c1-12(5-2-6-12)11-4-3-10(13)7-9(11)8-14/h3-4,7H,2,5-6H2,1H3
InChIKeyDCZZAWJLXTVFOL-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.76
Rot. Bonds1

About 5-bromo-2-(1-methylcyclobutyl)benzonitrile

5-bromo-2-(1-methylcyclobutyl)benzonitrile (PubChem CID 170060289) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is 5-bromo-2-(1-methylcyclobutyl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(1-methylcyclobutyl)benzonitrile
PubChem CID170060289
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name5-bromo-2-(1-methylcyclobutyl)benzonitrile
SMILESCC1(c2ccc(Br)cc2C#N)CCC1
InChIInChI=1S/C12H12BrN/c1-12(5-2-6-12)11-4-3-10(13)7-9(11)8-14/h3-4,7H,2,5-6H2,1H3
InChIKeyDCZZAWJLXTVFOL-UHFFFAOYSA-N
XLogP3.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-bromo-2-(1-methylcyclobutyl)benzonitrile 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

2-[5-bromo-2-(1-methylcyclopropyl)phenyl]ethynyl-trimethylsilane
CID 171633801
4-chloro-2-(1-methylcyclobutyl)benzonitrile
CID 166938316
4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile
CID 114902013
5-bromo-2-(4-bromo-2-methylphenyl)benzonitrile
CID 175534790
4-bromo-1-methoxy-2-(1-methylcyclohexyl)benzene
CID 10684359
5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile
CID 82708566
5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile
CID 114894160
5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile
CID 114890613
2-(6-azaspiro[2.5]octan-6-yl)-5-bromobenzonitrile
CID 167530689
1-(aminomethyl)-N-(4-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
CID 82708785
4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile
CID 114906912
5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile
CID 86811090

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-methylcyclobutyl)benzonitrile?
The IUPAC name of 5-bromo-2-(1-methylcyclobutyl)benzonitrile (CID 170060289) is 5-bromo-2-(1-methylcyclobutyl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(1-methylcyclobutyl)benzonitrile?
The canonical SMILES for 5-bromo-2-(1-methylcyclobutyl)benzonitrile is CC1(c2ccc(Br)cc2C#N)CCC1.
What is the InChIKey of 5-bromo-2-(1-methylcyclobutyl)benzonitrile?
The InChIKey is DCZZAWJLXTVFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN/c1-12(5-2-6-12)11-4-3-10(13)7-9(11)8-14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 5-bromo-2-(1-methylcyclobutyl)benzonitrile?
5-bromo-2-(1-methylcyclobutyl)benzonitrile has a molecular weight of 250.14 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methylcyclobutyl)benzonitrile is sourced from PubChem (CID 170060289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).