2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile

C17H16BrNO — CID 114881626

IUPAC2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
SMILESCc1ccc(C(C)C)cc1Oc1cccc(Br)c1C#N
InChIInChI=1S/C17H16BrNO/c1-11(2)13-8-7-12(3)17(9-13)20-16-6-4-5-15(18)14(16)10-19/h4-9,11H,1-3H3
InChIKeyQKZRXVWJRBBRNA-UHFFFAOYSA-N
MW330.23 g/mol
LogP5.54
Rot. Bonds3

About 2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile

2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile (PubChem CID 114881626) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
PubChem CID114881626
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
SMILESCc1ccc(C(C)C)cc1Oc1cccc(Br)c1C#N
InChIInChI=1S/C17H16BrNO/c1-11(2)13-8-7-12(3)17(9-13)20-16-6-4-5-15(18)14(16)10-19/h4-9,11H,1-3H3
InChIKeyQKZRXVWJRBBRNA-UHFFFAOYSA-N
XLogP5.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.23
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-amino-2,5-dimethylphenoxy)-6-bromobenzonitrile
CID 114884583
2-bromo-6-(2-bromophenoxy)benzonitrile
CID 114881565
2-bromo-6-(3-hydroxy-2-methylphenoxy)benzonitrile
CID 114887520
5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
CID 63458751
2-bromo-6-naphthalen-2-yloxybenzonitrile
CID 114881557
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile
CID 107658967
2,6-dibromobenzonitrile
CID 12683209
2-bromo-6-(4-bromo-2-chlorophenoxy)benzonitrile
CID 114881579
5-amino-6-(2-methyl-5-propan-2-ylphenoxy)pyridine-3-carbonitrile
CID 103469664
1,2,3,4-tetramethyl-5-(2-methyl-5-propan-2-ylphenoxy)benzene
CID 71382787
2-(2-methyl-5-propan-2-ylphenoxy)pyrimidine-4-carbonitrile
CID 107545835
1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone
CID 63534112

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile?
The IUPAC name of 2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile (CID 114881626) is 2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile.
What is the SMILES notation for 2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile?
The canonical SMILES for 2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile is Cc1ccc(C(C)C)cc1Oc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile?
The InChIKey is QKZRXVWJRBBRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-11(2)13-8-7-12(3)17(9-13)20-16-6-4-5-15(18)14(16)10-19/h4-9,11H,1-3H3.
What are the key properties of 2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile?
2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile has a molecular weight of 330.23 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile is sourced from PubChem (CID 114881626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).