3-bromo-4-octoxybenzonitrile

C15H20BrNO — CID 82797429

IUPAC3-bromo-4-octoxybenzonitrile
SMILESCCCCCCCCOc1ccc(C#N)cc1Br
InChIInChI=1S/C15H20BrNO/c1-2-3-4-5-6-7-10-18-15-9-8-13(12-17)11-14(15)16/h8-9,11H,2-7,10H2,1H3
InChIKeySEJKDOWRDGWTHR-UHFFFAOYSA-N
MW310.23 g/mol
LogP5.06
Rot. Bonds8

About 3-bromo-4-octoxybenzonitrile

3-bromo-4-octoxybenzonitrile (PubChem CID 82797429) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is 3-bromo-4-octoxybenzonitrile.

Molecular Properties

Compound Name3-bromo-4-octoxybenzonitrile
PubChem CID82797429
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name3-bromo-4-octoxybenzonitrile
SMILESCCCCCCCCOc1ccc(C#N)cc1Br
InChIInChI=1S/C15H20BrNO/c1-2-3-4-5-6-7-10-18-15-9-8-13(12-17)11-14(15)16/h8-9,11H,2-7,10H2,1H3
InChIKeySEJKDOWRDGWTHR-UHFFFAOYSA-N
XLogP5.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.23
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-hexoxybenzonitrile
CID 20993567
3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-(2-aminoethoxy)-3-bromobenzonitrile
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2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
6,7-didodecoxytriphenylene-2,11-dicarbonitrile
CID 101498904
3-bromo-4-[2-(methylamino)ethoxy]benzonitrile
CID 82801378
3-bromo-4-(2-ethylhexoxy)benzonitrile
CID 82797324
4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
CID 122400688
3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 104561498
(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate
CID 45033728
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-octoxybenzonitrile?
The IUPAC name of 3-bromo-4-octoxybenzonitrile (CID 82797429) is 3-bromo-4-octoxybenzonitrile.
What is the SMILES notation for 3-bromo-4-octoxybenzonitrile?
The canonical SMILES for 3-bromo-4-octoxybenzonitrile is CCCCCCCCOc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-octoxybenzonitrile?
The InChIKey is SEJKDOWRDGWTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-2-3-4-5-6-7-10-18-15-9-8-13(12-17)11-14(15)16/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 3-bromo-4-octoxybenzonitrile?
3-bromo-4-octoxybenzonitrile has a molecular weight of 310.23 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-octoxybenzonitrile is sourced from PubChem (CID 82797429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).