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

C14H15ClN2O — CID 14223762

IUPAC(2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile
SMILESN#C[C@@H]1[C@@H](C#N)OC12[C@@H]1CC3C[C@H]2CC(Cl)(C3)C1
InChIInChI=1S/C14H15ClN2O/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?/m1/s1
InChIKeyXIPXADFKZYKIOD-XULWYVIFSA-N
MW262.74 g/mol
LogP2.60
Rot. Bonds

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

(2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile (PubChem CID 14223762) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is (2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile.

Molecular Properties

Compound Name(2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile
PubChem CID14223762
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name(2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile
SMILESN#C[C@@H]1[C@@H](C#N)OC12[C@@H]1CC3C[C@H]2CC(Cl)(C3)C1
InChIInChI=1S/C14H15ClN2O/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?/m1/s1
InChIKeyXIPXADFKZYKIOD-XULWYVIFSA-N
XLogP2.60
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.60
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 (2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile?
The IUPAC name of (2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile (CID 14223762) is (2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile.
What is the SMILES notation for (2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile?
The canonical SMILES for (2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile is N#C[C@@H]1[C@@H](C#N)OC12[C@@H]1CC3C[C@H]2CC(Cl)(C3)C1.
What is the InChIKey of (2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile?
The InChIKey is XIPXADFKZYKIOD-XULWYVIFSA-N. The full InChI is InChI=1S/C14H15ClN2O/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?/m1/s1.
What are the key properties of (2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile?
(2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile has a molecular weight of 262.74 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile is sourced from PubChem (CID 14223762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).