3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile

C16H20BrNO3 — CID 68711342

IUPAC3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile
SMILESCCC(COC1CCCCO1)Oc1cc(Br)cc(C#N)c1
InChIInChI=1S/C16H20BrNO3/c1-2-14(11-20-16-5-3-4-6-19-16)21-15-8-12(10-18)7-13(17)9-15/h7-9,14,16H,2-6,11H2,1H3
InChIKeyGVKHWNSWCSDNTN-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.02
Rot. Bonds6

About 3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile

3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile (PubChem CID 68711342) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile
PubChem CID68711342
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile
SMILESCCC(COC1CCCCO1)Oc1cc(Br)cc(C#N)c1
InChIInChI=1S/C16H20BrNO3/c1-2-14(11-20-16-5-3-4-6-19-16)21-15-8-12(10-18)7-13(17)9-15/h7-9,14,16H,2-6,11H2,1H3
InChIKeyGVKHWNSWCSDNTN-UHFFFAOYSA-N
XLogP4.02
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(2-methylpropoxy)benzonitrile
CID 102817718
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile
CID 71211537
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
3-bromo-5-(2-cyclobutylethoxy)benzonitrile
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CID 166449331
2-bromo-4-(oxan-2-yloxymethyl)benzonitrile
CID 90092021
4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile
CID 165127532
3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile
CID 21055132
2-(2-propylpentoxy)oxane
CID 175998246
magnesium;2-ethoxyoxane;dichloride
CID 158421621
[1-(oxan-2-yloxy)-3-phenoxypropan-2-yl] acetate
CID 91428656

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile?
The IUPAC name of 3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile (CID 68711342) is 3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile.
What is the SMILES notation for 3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile?
The canonical SMILES for 3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile is CCC(COC1CCCCO1)Oc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile?
The InChIKey is GVKHWNSWCSDNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-2-14(11-20-16-5-3-4-6-19-16)21-15-8-12(10-18)7-13(17)9-15/h7-9,14,16H,2-6,11H2,1H3.
What are the key properties of 3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile?
3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile has a molecular weight of 354.24 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile is sourced from PubChem (CID 68711342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).