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

C14H17BrN2 — CID 10589780

IUPAC2-[(1S,3R)-5-bromo-2-methyl-2-adamantyl]propanedinitrile
SMILESCC1(C(C#N)C#N)[C@@H]2CC3C[C@H]1CC(Br)(C3)C2
InChIInChI=1S/C14H17BrN2/c1-13(12(7-16)8-17)10-2-9-3-11(13)6-14(15,4-9)5-10/h9-12H,2-6H2,1H3/t9?,10-,11+,13?,14?
InChIKeyLCQNMUKQWBPHDD-SIORSJALSA-N
MW293.21 g/mol
LogP3.63
Rot. Bonds1

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

2-[(1S,3R)-5-bromo-2-methyl-2-adamantyl]propanedinitrile (PubChem CID 10589780) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 2-[(1S,3R)-5-bromo-2-methyl-2-adamantyl]propanedinitrile.

Molecular Properties

Compound Name2-[(1S,3R)-5-bromo-2-methyl-2-adamantyl]propanedinitrile
PubChem CID10589780
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name2-[(1S,3R)-5-bromo-2-methyl-2-adamantyl]propanedinitrile
SMILESCC1(C(C#N)C#N)[C@@H]2CC3C[C@H]1CC(Br)(C3)C2
InChIInChI=1S/C14H17BrN2/c1-13(12(7-16)8-17)10-2-9-3-11(13)6-14(15,4-9)5-10/h9-12H,2-6H2,1H3/t9?,10-,11+,13?,14?
InChIKeyLCQNMUKQWBPHDD-SIORSJALSA-N
XLogP3.63
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 53.63
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-methyl-2-adamantyl]propanedinitrile?
The IUPAC name of 2-[(1S,3R)-5-bromo-2-methyl-2-adamantyl]propanedinitrile (CID 10589780) is 2-[(1S,3R)-5-bromo-2-methyl-2-adamantyl]propanedinitrile.
What is the SMILES notation for 2-[(1S,3R)-5-bromo-2-methyl-2-adamantyl]propanedinitrile?
The canonical SMILES for 2-[(1S,3R)-5-bromo-2-methyl-2-adamantyl]propanedinitrile is CC1(C(C#N)C#N)[C@@H]2CC3C[C@H]1CC(Br)(C3)C2.
What is the InChIKey of 2-[(1S,3R)-5-bromo-2-methyl-2-adamantyl]propanedinitrile?
The InChIKey is LCQNMUKQWBPHDD-SIORSJALSA-N. The full InChI is InChI=1S/C14H17BrN2/c1-13(12(7-16)8-17)10-2-9-3-11(13)6-14(15,4-9)5-10/h9-12H,2-6H2,1H3/t9?,10-,11+,13?,14?.
What are the key properties of 2-[(1S,3R)-5-bromo-2-methyl-2-adamantyl]propanedinitrile?
2-[(1S,3R)-5-bromo-2-methyl-2-adamantyl]propanedinitrile has a molecular weight of 293.21 g/mol, XLogP of 3.63, 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-methyl-2-adamantyl]propanedinitrile is sourced from PubChem (CID 10589780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).