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

C16H21BrN2 — CID 10615714

IUPAC2-[(1S,3R)-5-bromo-2-propan-2-yl-2-adamantyl]propanedinitrile
SMILESCC(C)C1(C(C#N)C#N)[C@@H]2CC3C[C@H]1CC(Br)(C3)C2
InChIInChI=1S/C16H21BrN2/c1-10(2)16(14(8-18)9-19)12-3-11-4-13(16)7-15(17,5-11)6-12/h10-14H,3-7H2,1-2H3/t11?,12-,13+,15?,16?
InChIKeyYJJZYXNCPNUTRC-KSOIGPSBSA-N
MW321.26 g/mol
LogP4.27
Rot. Bonds2

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

2-[(1S,3R)-5-bromo-2-propan-2-yl-2-adamantyl]propanedinitrile (PubChem CID 10615714) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-[(1S,3R)-5-bromo-2-propan-2-yl-2-adamantyl]propanedinitrile.

Molecular Properties

Compound Name2-[(1S,3R)-5-bromo-2-propan-2-yl-2-adamantyl]propanedinitrile
PubChem CID10615714
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name2-[(1S,3R)-5-bromo-2-propan-2-yl-2-adamantyl]propanedinitrile
SMILESCC(C)C1(C(C#N)C#N)[C@@H]2CC3C[C@H]1CC(Br)(C3)C2
InChIInChI=1S/C16H21BrN2/c1-10(2)16(14(8-18)9-19)12-3-11-4-13(16)7-15(17,5-11)6-12/h10-14H,3-7H2,1-2H3/t11?,12-,13+,15?,16?
InChIKeyYJJZYXNCPNUTRC-KSOIGPSBSA-N
XLogP4.27
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.27
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-propan-2-yl-2-adamantyl]propanedinitrile?
The IUPAC name of 2-[(1S,3R)-5-bromo-2-propan-2-yl-2-adamantyl]propanedinitrile (CID 10615714) is 2-[(1S,3R)-5-bromo-2-propan-2-yl-2-adamantyl]propanedinitrile.
What is the SMILES notation for 2-[(1S,3R)-5-bromo-2-propan-2-yl-2-adamantyl]propanedinitrile?
The canonical SMILES for 2-[(1S,3R)-5-bromo-2-propan-2-yl-2-adamantyl]propanedinitrile is CC(C)C1(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-propan-2-yl-2-adamantyl]propanedinitrile?
The InChIKey is YJJZYXNCPNUTRC-KSOIGPSBSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-10(2)16(14(8-18)9-19)12-3-11-4-13(16)7-15(17,5-11)6-12/h10-14H,3-7H2,1-2H3/t11?,12-,13+,15?,16?.
What are the key properties of 2-[(1S,3R)-5-bromo-2-propan-2-yl-2-adamantyl]propanedinitrile?
2-[(1S,3R)-5-bromo-2-propan-2-yl-2-adamantyl]propanedinitrile has a molecular weight of 321.26 g/mol, XLogP of 4.27, 2 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-propan-2-yl-2-adamantyl]propanedinitrile is sourced from PubChem (CID 10615714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).