2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile

C13H15BrN2 — CID 10492914

IUPAC2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile
SMILESN#CC(C#N)C1[C@@H]2CC3C[C@H]1CC(Br)(C3)C2
InChIInChI=1S/C13H15BrN2/c14-13-3-8-1-9(4-13)12(10(2-8)5-13)11(6-15)7-16/h8-12H,1-5H2/t8?,9-,10+,12?,13?
InChIKeyDIPHWEFLHHLQKF-QPBUKTHISA-N
MW279.18 g/mol
LogP3.24
Rot. Bonds1

About 2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile

2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile (PubChem CID 10492914) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile.

Molecular Properties

Compound Name2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile
PubChem CID10492914
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile
SMILESN#CC(C#N)C1[C@@H]2CC3C[C@H]1CC(Br)(C3)C2
InChIInChI=1S/C13H15BrN2/c14-13-3-8-1-9(4-13)12(10(2-8)5-13)11(6-15)7-16/h8-12H,1-5H2/t8?,9-,10+,12?,13?
InChIKeyDIPHWEFLHHLQKF-QPBUKTHISA-N
XLogP3.24
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile?
The IUPAC name of 2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile (CID 10492914) is 2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile.
What is the SMILES notation for 2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile?
The canonical SMILES for 2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile is N#CC(C#N)C1[C@@H]2CC3C[C@H]1CC(Br)(C3)C2.
What is the InChIKey of 2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile?
The InChIKey is DIPHWEFLHHLQKF-QPBUKTHISA-N. The full InChI is InChI=1S/C13H15BrN2/c14-13-3-8-1-9(4-13)12(10(2-8)5-13)11(6-15)7-16/h8-12H,1-5H2/t8?,9-,10+,12?,13?.
What are the key properties of 2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile?
2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile has a molecular weight of 279.18 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-5-bromo-2-adamantyl]propanedinitrile is sourced from PubChem (CID 10492914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).