(1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile

C16H11NO2 — CID 10264062

IUPAC(1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile
SMILESN#C[C@]12O[C@H]1[C@@H](c1ccccc1)Oc1ccccc12
InChIInChI=1S/C16H11NO2/c17-10-16-12-8-4-5-9-13(12)18-14(15(16)19-16)11-6-2-1-3-7-11/h1-9,14-15H/t14-,15+,16-/m1/s1
InChIKeyTWDCVGWNSFOEFU-OWCLPIDISA-N
MW249.27 g/mol
LogP2.94
Rot. Bonds1

About (1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile

(1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile (PubChem CID 10264062) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is (1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile.

Molecular Properties

Compound Name(1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile
PubChem CID10264062
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name(1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile
SMILESN#C[C@]12O[C@H]1[C@@H](c1ccccc1)Oc1ccccc12
InChIInChI=1S/C16H11NO2/c17-10-16-12-8-4-5-9-13(12)18-14(15(16)19-16)11-6-2-1-3-7-11/h1-9,14-15H/t14-,15+,16-/m1/s1
InChIKeyTWDCVGWNSFOEFU-OWCLPIDISA-N
XLogP2.94
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile?
The IUPAC name of (1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile (CID 10264062) is (1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile.
What is the SMILES notation for (1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile?
The canonical SMILES for (1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile is N#C[C@]12O[C@H]1[C@@H](c1ccccc1)Oc1ccccc12.
What is the InChIKey of (1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile?
The InChIKey is TWDCVGWNSFOEFU-OWCLPIDISA-N. The full InChI is InChI=1S/C16H11NO2/c17-10-16-12-8-4-5-9-13(12)18-14(15(16)19-16)11-6-2-1-3-7-11/h1-9,14-15H/t14-,15+,16-/m1/s1.
What are the key properties of (1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile?
(1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile has a molecular weight of 249.27 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2R,7bS)-2-phenyl-1a,2-dihydrooxireno[2,3-c]chromene-7b-carbonitrile is sourced from PubChem (CID 10264062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).