4-(9-bromononoxy)-3-methoxybenzonitrile

C17H24BrNO2 — CID 105343210

IUPAC4-(9-bromononoxy)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCCCCCCCCBr
InChIInChI=1S/C17H24BrNO2/c1-20-17-13-15(14-19)9-10-16(17)21-12-8-6-4-2-3-5-7-11-18/h9-10,13H,2-8,11-12H2,1H3
InChIKeyCEGUMZNLOHLLIV-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.07
Rot. Bonds11

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

4-(9-bromononoxy)-3-methoxybenzonitrile (PubChem CID 105343210) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 4-(9-bromononoxy)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(9-bromononoxy)-3-methoxybenzonitrile
PubChem CID105343210
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name4-(9-bromononoxy)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCCCCCCCCBr
InChIInChI=1S/C17H24BrNO2/c1-20-17-13-15(14-19)9-10-16(17)21-12-8-6-4-2-3-5-7-11-18/h9-10,13H,2-8,11-12H2,1H3
InChIKeyCEGUMZNLOHLLIV-UHFFFAOYSA-N
XLogP5.07
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
3-butoxy-4-methoxybenzonitrile
CID 147818177
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
CID 122400688
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile
CID 91656529

Frequently Asked Questions

What is the IUPAC name of 4-(9-bromononoxy)-3-methoxybenzonitrile?
The IUPAC name of 4-(9-bromononoxy)-3-methoxybenzonitrile (CID 105343210) is 4-(9-bromononoxy)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(9-bromononoxy)-3-methoxybenzonitrile?
The canonical SMILES for 4-(9-bromononoxy)-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCCCCCCCCCBr.
What is the InChIKey of 4-(9-bromononoxy)-3-methoxybenzonitrile?
The InChIKey is CEGUMZNLOHLLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-20-17-13-15(14-19)9-10-16(17)21-12-8-6-4-2-3-5-7-11-18/h9-10,13H,2-8,11-12H2,1H3.
What are the key properties of 4-(9-bromononoxy)-3-methoxybenzonitrile?
4-(9-bromononoxy)-3-methoxybenzonitrile has a molecular weight of 354.29 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-bromononoxy)-3-methoxybenzonitrile is sourced from PubChem (CID 105343210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).