5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile

C11H12BrNO — CID 114891006

IUPAC5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile
SMILESCC(C)(C)Oc1ccc(Br)cc1C#N
InChIInChI=1S/C11H12BrNO/c1-11(2,3)14-10-5-4-9(12)6-8(10)7-13/h4-6H,1-3H3
InChIKeySXYNLJOQMJROFA-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.50
Rot. Bonds1

About 5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile

5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile (PubChem CID 114891006) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile
PubChem CID114891006
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile
SMILESCC(C)(C)Oc1ccc(Br)cc1C#N
InChIInChI=1S/C11H12BrNO/c1-11(2,3)14-10-5-4-9(12)6-8(10)7-13/h4-6H,1-3H3
InChIKeySXYNLJOQMJROFA-UHFFFAOYSA-N
XLogP3.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 107928120
4-bromo-2-chloro-1-[(2-methylpropan-2-yl)oxy]benzene
CID 59637134
5-bromo-2-prop-2-ynoxybenzonitrile
CID 83145923
(4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate
CID 90986250
5-bromo-2-(3-tert-butylphenoxy)benzonitrile
CID 114891014
ethyl 2-(4-bromo-2-cyanophenoxy)-2,2-difluoroacetate
CID 83146122
5-bromo-2-pentan-3-yloxybenzonitrile
CID 83146232
5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
CID 114891024
5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile
CID 20987774
4-bromo-1-chloro-2-[(2-methylpropan-2-yl)oxy]benzene
CID 162775406
5-bromo-2-(2-bromo-4-methoxyphenoxy)benzonitrile
CID 114891095
5-bromo-2-(3-methylbutoxy)benzonitrile
CID 83146127

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile?
The IUPAC name of 5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile (CID 114891006) is 5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile?
The canonical SMILES for 5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile is CC(C)(C)Oc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile?
The InChIKey is SXYNLJOQMJROFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-11(2,3)14-10-5-4-9(12)6-8(10)7-13/h4-6H,1-3H3.
What are the key properties of 5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile?
5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile has a molecular weight of 254.13 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile is sourced from PubChem (CID 114891006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).