5-bromo-2-(3-tert-butylphenoxy)benzonitrile

C17H16BrNO — CID 114891014

IUPAC5-bromo-2-(3-tert-butylphenoxy)benzonitrile
SMILESCC(C)(C)c1cccc(Oc2ccc(Br)cc2C#N)c1
InChIInChI=1S/C17H16BrNO/c1-17(2,3)13-5-4-6-15(10-13)20-16-8-7-14(18)9-12(16)11-19/h4-10H,1-3H3
InChIKeyHACWQOPSJUGTBJ-UHFFFAOYSA-N
MW330.23 g/mol
LogP5.41
Rot. Bonds2

About 5-bromo-2-(3-tert-butylphenoxy)benzonitrile

5-bromo-2-(3-tert-butylphenoxy)benzonitrile (PubChem CID 114891014) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-bromo-2-(3-tert-butylphenoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(3-tert-butylphenoxy)benzonitrile
PubChem CID114891014
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name5-bromo-2-(3-tert-butylphenoxy)benzonitrile
SMILESCC(C)(C)c1cccc(Oc2ccc(Br)cc2C#N)c1
InChIInChI=1S/C17H16BrNO/c1-17(2,3)13-5-4-6-15(10-13)20-16-8-7-14(18)9-12(16)11-19/h4-10H,1-3H3
InChIKeyHACWQOPSJUGTBJ-UHFFFAOYSA-N
XLogP5.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.23
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-bromo-2-(3-tert-butylphenoxy)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-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile
CID 107534322
2-amino-3-(3-tert-butylphenoxy)benzonitrile
CID 104717204
5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
2-(3-bromophenoxy)benzonitrile
CID 28602353
5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 114891006
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054
5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
CID 114891024
2-(3-bromophenoxy)-4-methylbenzonitrile
CID 63511715
5-methyl-2-(3-methylphenoxy)benzonitrile
CID 107928086
5-bromo-2-(2-bromo-4-methoxyphenoxy)benzonitrile
CID 114891095
5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 86697024
4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile
CID 114902433

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-tert-butylphenoxy)benzonitrile?
The IUPAC name of 5-bromo-2-(3-tert-butylphenoxy)benzonitrile (CID 114891014) is 5-bromo-2-(3-tert-butylphenoxy)benzonitrile.
What is the SMILES notation for 5-bromo-2-(3-tert-butylphenoxy)benzonitrile?
The canonical SMILES for 5-bromo-2-(3-tert-butylphenoxy)benzonitrile is CC(C)(C)c1cccc(Oc2ccc(Br)cc2C#N)c1.
What is the InChIKey of 5-bromo-2-(3-tert-butylphenoxy)benzonitrile?
The InChIKey is HACWQOPSJUGTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-17(2,3)13-5-4-6-15(10-13)20-16-8-7-14(18)9-12(16)11-19/h4-10H,1-3H3.
What are the key properties of 5-bromo-2-(3-tert-butylphenoxy)benzonitrile?
5-bromo-2-(3-tert-butylphenoxy)benzonitrile has a molecular weight of 330.23 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-tert-butylphenoxy)benzonitrile is sourced from PubChem (CID 114891014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).