(2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile

C16H14N2O2 — CID 24982150

IUPAC(2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile
SMILESN#C[C@@H]1N(Cc2ccccc2)C(=O)[C@H]2CC3C=CC21O3
InChIInChI=1S/C16H14N2O2/c17-9-14-16-7-6-12(20-16)8-13(16)15(19)18(14)10-11-4-2-1-3-5-11/h1-7,12-14H,8,10H2/t12?,13-,14+,16?/m1/s1
InChIKeyULKNHTUXGNRTJP-IQXANGCESA-N
MW266.30 g/mol
LogP1.63
Rot. Bonds2

About (2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile

(2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile (PubChem CID 24982150) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile
PubChem CID24982150
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name(2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile
SMILESN#C[C@@H]1N(Cc2ccccc2)C(=O)[C@H]2CC3C=CC21O3
InChIInChI=1S/C16H14N2O2/c17-9-14-16-7-6-12(20-16)8-13(16)15(19)18(14)10-11-4-2-1-3-5-11/h1-7,12-14H,8,10H2/t12?,13-,14+,16?/m1/s1
InChIKeyULKNHTUXGNRTJP-IQXANGCESA-N
XLogP1.63
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile?
The IUPAC name of (2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile (CID 24982150) is (2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile.
What is the SMILES notation for (2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile?
The canonical SMILES for (2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile is N#C[C@@H]1N(Cc2ccccc2)C(=O)[C@H]2CC3C=CC21O3.
What is the InChIKey of (2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile?
The InChIKey is ULKNHTUXGNRTJP-IQXANGCESA-N. The full InChI is InChI=1S/C16H14N2O2/c17-9-14-16-7-6-12(20-16)8-13(16)15(19)18(14)10-11-4-2-1-3-5-11/h1-7,12-14H,8,10H2/t12?,13-,14+,16?/m1/s1.
What are the key properties of (2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile?
(2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile has a molecular weight of 266.30 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile is sourced from PubChem (CID 24982150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).