1-(9-bromononoxy)-4-methylbenzene

C16H25BrO — CID 105343245

IUPAC1-(9-bromononoxy)-4-methylbenzene
SMILESCc1ccc(OCCCCCCCCCBr)cc1
InChIInChI=1S/C16H25BrO/c1-15-9-11-16(12-10-15)18-14-8-6-4-2-3-5-7-13-17/h9-12H,2-8,13-14H2,1H3
InChIKeyBAYAJIPXYFPEDF-UHFFFAOYSA-N
MW313.28 g/mol
LogP5.50
Rot. Bonds10

About 1-(9-bromononoxy)-4-methylbenzene

1-(9-bromononoxy)-4-methylbenzene (PubChem CID 105343245) has the molecular formula C16H25BrO and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-(9-bromononoxy)-4-methylbenzene.

Molecular Properties

Compound Name1-(9-bromononoxy)-4-methylbenzene
PubChem CID105343245
Molecular FormulaC16H25BrO
Molecular Weight313.28 g/mol
Exact Mass312.11
IUPAC Name1-(9-bromononoxy)-4-methylbenzene
SMILESCc1ccc(OCCCCCCCCCBr)cc1
InChIInChI=1S/C16H25BrO/c1-15-9-11-16(12-10-15)18-14-8-6-4-2-3-5-7-13-17/h9-12H,2-8,13-14H2,1H3
InChIKeyBAYAJIPXYFPEDF-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.28
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
2-(9-bromononoxy)-6-methylnaphthalene
CID 118670324
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
CID 147476993
CID 147476993
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
1-(6-bromohexoxy)-4-methylsulfanylbenzene
CID 18921861
1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
1-(2-bromoethoxymethoxy)-4-methylbenzene
CID 165356249

Frequently Asked Questions

What is the IUPAC name of 1-(9-bromononoxy)-4-methylbenzene?
The IUPAC name of 1-(9-bromononoxy)-4-methylbenzene (CID 105343245) is 1-(9-bromononoxy)-4-methylbenzene.
What is the SMILES notation for 1-(9-bromononoxy)-4-methylbenzene?
The canonical SMILES for 1-(9-bromononoxy)-4-methylbenzene is Cc1ccc(OCCCCCCCCCBr)cc1.
What is the InChIKey of 1-(9-bromononoxy)-4-methylbenzene?
The InChIKey is BAYAJIPXYFPEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO/c1-15-9-11-16(12-10-15)18-14-8-6-4-2-3-5-7-13-17/h9-12H,2-8,13-14H2,1H3.
What are the key properties of 1-(9-bromononoxy)-4-methylbenzene?
1-(9-bromononoxy)-4-methylbenzene has a molecular weight of 313.28 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromononoxy)-4-methylbenzene is sourced from PubChem (CID 105343245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).