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

C17H16BrNO — CID 114902358

IUPAC4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
SMILESCc1ccc(C(C)C)c(Oc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C17H16BrNO/c1-11(2)15-7-4-12(3)8-17(15)20-16-9-14(18)6-5-13(16)10-19/h4-9,11H,1-3H3
InChIKeyNEWPOJDMMDSXJF-UHFFFAOYSA-N
MW330.23 g/mol
LogP5.54
Rot. Bonds3

About 4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile

4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile (PubChem CID 114902358) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
PubChem CID114902358
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
SMILESCc1ccc(C(C)C)c(Oc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C17H16BrNO/c1-11(2)15-7-4-12(3)8-17(15)20-16-9-14(18)6-5-13(16)10-19/h4-9,11H,1-3H3
InChIKeyNEWPOJDMMDSXJF-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-bromo-2-methylphenoxy)-4-methylbenzonitrile
CID 63512756
5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 61296742
4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
CID 62308543
4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile
CID 114902345
2-(3-bromophenoxy)-4-methylbenzonitrile
CID 63511715
3-(5-methyl-2-propan-2-ylphenoxy)pyridazine-4-carbonitrile
CID 80510004
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone
CID 82954571
2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile
CID 114017421
4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile
CID 115401793
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 43657438
2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile
CID 114905355

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile?
The IUPAC name of 4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile (CID 114902358) is 4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile.
What is the SMILES notation for 4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile?
The canonical SMILES for 4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile is Cc1ccc(C(C)C)c(Oc2cc(Br)ccc2C#N)c1.
What is the InChIKey of 4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile?
The InChIKey is NEWPOJDMMDSXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-11(2)15-7-4-12(3)8-17(15)20-16-9-14(18)6-5-13(16)10-19/h4-9,11H,1-3H3.
What are the key properties of 4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile?
4-bromo-2-(5-methyl-2-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 4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile is sourced from PubChem (CID 114902358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).