(2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile

C14H15BrN2O — CID 14223768

IUPAC(2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile
SMILESN#C[C@@H]1OC2([C@@H]3CC4C[C@H]2CC(Br)(C4)C3)[C@H]1C#N
InChIInChI=1S/C14H15BrN2O/c15-13-3-8-1-9(4-13)14(10(2-8)5-13)11(6-16)12(7-17)18-14/h8-12H,1-5H2/t8?,9-,10+,11-,12-,13?,14?/m0/s1
InChIKeyHBHDAKLBFGKSMH-BFBHSWNNSA-N
MW307.19 g/mol
LogP2.76
Rot. Bonds

About (2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile

(2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile (PubChem CID 14223768) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is (2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile.

Molecular Properties

Compound Name(2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile
PubChem CID14223768
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name(2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile
SMILESN#C[C@@H]1OC2([C@@H]3CC4C[C@H]2CC(Br)(C4)C3)[C@H]1C#N
InChIInChI=1S/C14H15BrN2O/c15-13-3-8-1-9(4-13)14(10(2-8)5-13)11(6-16)12(7-17)18-14/h8-12H,1-5H2/t8?,9-,10+,11-,12-,13?,14?/m0/s1
InChIKeyHBHDAKLBFGKSMH-BFBHSWNNSA-N
XLogP2.76
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile?
The IUPAC name of (2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile (CID 14223768) is (2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile.
What is the SMILES notation for (2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile?
The canonical SMILES for (2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile is N#C[C@@H]1OC2([C@@H]3CC4C[C@H]2CC(Br)(C4)C3)[C@H]1C#N.
What is the InChIKey of (2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile?
The InChIKey is HBHDAKLBFGKSMH-BFBHSWNNSA-N. The full InChI is InChI=1S/C14H15BrN2O/c15-13-3-8-1-9(4-13)14(10(2-8)5-13)11(6-16)12(7-17)18-14/h8-12H,1-5H2/t8?,9-,10+,11-,12-,13?,14?/m0/s1.
What are the key properties of (2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile?
(2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile has a molecular weight of 307.19 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,3'S,5S)-1-bromospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile is sourced from PubChem (CID 14223768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).