3-dicyclohexyloxyboranylbutanenitrile

C16H28BNO2 — CID 140624097

IUPAC3-dicyclohexyloxyboranylbutanenitrile
SMILESCC(CC#N)B(OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C16H28BNO2/c1-14(12-13-18)17(19-15-8-4-2-5-9-15)20-16-10-6-3-7-11-16/h14-16H,2-12H2,1H3
InChIKeyBPOMWXGGEZBPSX-UHFFFAOYSA-N
MW277.22 g/mol
LogP4.48
Rot. Bonds6

About 3-dicyclohexyloxyboranylbutanenitrile

3-dicyclohexyloxyboranylbutanenitrile (PubChem CID 140624097) has the molecular formula C16H28BNO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is 3-dicyclohexyloxyboranylbutanenitrile.

Molecular Properties

Compound Name3-dicyclohexyloxyboranylbutanenitrile
PubChem CID140624097
Molecular FormulaC16H28BNO2
Molecular Weight277.22 g/mol
Exact Mass277.22
IUPAC Name3-dicyclohexyloxyboranylbutanenitrile
SMILESCC(CC#N)B(OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C16H28BNO2/c1-14(12-13-18)17(19-15-8-4-2-5-9-15)20-16-10-6-3-7-11-16/h14-16H,2-12H2,1H3
InChIKeyBPOMWXGGEZBPSX-UHFFFAOYSA-N
XLogP4.48
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dicyclohexyloxyboranylbutanenitrile?
The IUPAC name of 3-dicyclohexyloxyboranylbutanenitrile (CID 140624097) is 3-dicyclohexyloxyboranylbutanenitrile.
What is the SMILES notation for 3-dicyclohexyloxyboranylbutanenitrile?
The canonical SMILES for 3-dicyclohexyloxyboranylbutanenitrile is CC(CC#N)B(OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of 3-dicyclohexyloxyboranylbutanenitrile?
The InChIKey is BPOMWXGGEZBPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO2/c1-14(12-13-18)17(19-15-8-4-2-5-9-15)20-16-10-6-3-7-11-16/h14-16H,2-12H2,1H3.
What are the key properties of 3-dicyclohexyloxyboranylbutanenitrile?
3-dicyclohexyloxyboranylbutanenitrile has a molecular weight of 277.22 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dicyclohexyloxyboranylbutanenitrile is sourced from PubChem (CID 140624097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).