3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile

C13H18BrNO2 — CID 143786690

IUPAC3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile
SMILESN#CCC[C@H]1CCC2O[C@H]3C[C@@H](Br)C[C@@]2(C3)O1
InChIInChI=1S/C13H18BrNO2/c14-9-6-11-8-13(7-9)12(16-11)4-3-10(17-13)2-1-5-15/h9-12H,1-4,6-8H2/t9-,10+,11+,12?,13+/m1/s1
InChIKeyZGDYPNHMJCZWFR-GRZVIAIVSA-N
MW300.20 g/mol
LogP2.92
Rot. Bonds2

About 3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile

3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile (PubChem CID 143786690) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile
PubChem CID143786690
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile
SMILESN#CCC[C@H]1CCC2O[C@H]3C[C@@H](Br)C[C@@]2(C3)O1
InChIInChI=1S/C13H18BrNO2/c14-9-6-11-8-13(7-9)12(16-11)4-3-10(17-13)2-1-5-15/h9-12H,1-4,6-8H2/t9-,10+,11+,12?,13+/m1/s1
InChIKeyZGDYPNHMJCZWFR-GRZVIAIVSA-N
XLogP2.92
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile?
The IUPAC name of 3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile (CID 143786690) is 3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile.
What is the SMILES notation for 3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile?
The canonical SMILES for 3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile is N#CCC[C@H]1CCC2O[C@H]3C[C@@H](Br)C[C@@]2(C3)O1.
What is the InChIKey of 3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile?
The InChIKey is ZGDYPNHMJCZWFR-GRZVIAIVSA-N. The full InChI is InChI=1S/C13H18BrNO2/c14-9-6-11-8-13(7-9)12(16-11)4-3-10(17-13)2-1-5-15/h9-12H,1-4,6-8H2/t9-,10+,11+,12?,13+/m1/s1.
What are the key properties of 3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile?
3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile has a molecular weight of 300.20 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S,8R,10R)-10-bromo-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propanenitrile is sourced from PubChem (CID 143786690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).