3-bromo-4-(2-ethylhexoxy)benzonitrile

C15H20BrNO — CID 82797324

IUPAC3-bromo-4-(2-ethylhexoxy)benzonitrile
SMILESCCCCC(CC)COc1ccc(C#N)cc1Br
InChIInChI=1S/C15H20BrNO/c1-3-5-6-12(4-2)11-18-15-8-7-13(10-17)9-14(15)16/h7-9,12H,3-6,11H2,1-2H3
InChIKeyRXDTXXOMXAUYQC-UHFFFAOYSA-N
MW310.23 g/mol
LogP4.92
Rot. Bonds7

About 3-bromo-4-(2-ethylhexoxy)benzonitrile

3-bromo-4-(2-ethylhexoxy)benzonitrile (PubChem CID 82797324) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is 3-bromo-4-(2-ethylhexoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2-ethylhexoxy)benzonitrile
PubChem CID82797324
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name3-bromo-4-(2-ethylhexoxy)benzonitrile
SMILESCCCCC(CC)COc1ccc(C#N)cc1Br
InChIInChI=1S/C15H20BrNO/c1-3-5-6-12(4-2)11-18-15-8-7-13(10-17)9-14(15)16/h7-9,12H,3-6,11H2,1-2H3
InChIKeyRXDTXXOMXAUYQC-UHFFFAOYSA-N
XLogP4.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684
3-bromo-4-octoxybenzonitrile
CID 82797429
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
CID 5479081
3-bromo-4-(2-ethylhexoxy)-N'-hydroxybenzenecarboximidamide
CID 82798762
1-[(2R)-2-ethylhexoxy]-4-ethynyl-2-methoxybenzene
CID 175893190
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile
CID 21318431
4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile
CID 43128128
2-chloro-4-(chloromethyl)-1-(2-ethylhexoxy)benzene
CID 55224763

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-ethylhexoxy)benzonitrile?
The IUPAC name of 3-bromo-4-(2-ethylhexoxy)benzonitrile (CID 82797324) is 3-bromo-4-(2-ethylhexoxy)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2-ethylhexoxy)benzonitrile?
The canonical SMILES for 3-bromo-4-(2-ethylhexoxy)benzonitrile is CCCCC(CC)COc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(2-ethylhexoxy)benzonitrile?
The InChIKey is RXDTXXOMXAUYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-3-5-6-12(4-2)11-18-15-8-7-13(10-17)9-14(15)16/h7-9,12H,3-6,11H2,1-2H3.
What are the key properties of 3-bromo-4-(2-ethylhexoxy)benzonitrile?
3-bromo-4-(2-ethylhexoxy)benzonitrile has a molecular weight of 310.23 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-ethylhexoxy)benzonitrile is sourced from PubChem (CID 82797324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).