3-(9-bromononoxy)-4-methylbenzonitrile

C17H24BrNO — CID 107657579

IUPAC3-(9-bromononoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCCCCCCCCCBr
InChIInChI=1S/C17H24BrNO/c1-15-9-10-16(14-19)13-17(15)20-12-8-6-4-2-3-5-7-11-18/h9-10,13H,2-8,11-12H2,1H3
InChIKeySATINWXIXNDBOD-UHFFFAOYSA-N
MW338.29 g/mol
LogP5.37
Rot. Bonds10

About 3-(9-bromononoxy)-4-methylbenzonitrile

3-(9-bromononoxy)-4-methylbenzonitrile (PubChem CID 107657579) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 3-(9-bromononoxy)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(9-bromononoxy)-4-methylbenzonitrile
PubChem CID107657579
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name3-(9-bromononoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCCCCCCCCCBr
InChIInChI=1S/C17H24BrNO/c1-15-9-10-16(14-19)13-17(15)20-12-8-6-4-2-3-5-7-11-18/h9-10,13H,2-8,11-12H2,1H3
InChIKeySATINWXIXNDBOD-UHFFFAOYSA-N
XLogP5.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.29
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
4-(9-bromononoxy)-3-methoxybenzonitrile
CID 105343210
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide
CID 107661811
4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 107658267
4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
CID 104922613
3-(6-bromohexoxy)benzonitrile
CID 13450889
4-methyl-3-prop-2-ynoxybenzonitrile
CID 104841829
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
4-methyl-3-(methylsulfanylmethoxy)benzonitrile
CID 131020707
3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689

Frequently Asked Questions

What is the IUPAC name of 3-(9-bromononoxy)-4-methylbenzonitrile?
The IUPAC name of 3-(9-bromononoxy)-4-methylbenzonitrile (CID 107657579) is 3-(9-bromononoxy)-4-methylbenzonitrile.
What is the SMILES notation for 3-(9-bromononoxy)-4-methylbenzonitrile?
The canonical SMILES for 3-(9-bromononoxy)-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCCCCCCCCCBr.
What is the InChIKey of 3-(9-bromononoxy)-4-methylbenzonitrile?
The InChIKey is SATINWXIXNDBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-15-9-10-16(14-19)13-17(15)20-12-8-6-4-2-3-5-7-11-18/h9-10,13H,2-8,11-12H2,1H3.
What are the key properties of 3-(9-bromononoxy)-4-methylbenzonitrile?
3-(9-bromononoxy)-4-methylbenzonitrile has a molecular weight of 338.29 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-bromononoxy)-4-methylbenzonitrile is sourced from PubChem (CID 107657579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).