(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile

C13H13NO2 — CID 15925478

IUPAC(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H]2O[C@]21C
InChIInChI=1S/C13H13NO2/c1-12(2)13(3)11(16-13)9-6-8(7-14)4-5-10(9)15-12/h4-6,11H,1-3H3/t11-,13-/m1/s1
InChIKeyXBFYOFWLBKAYPQ-DGCLKSJQSA-N
MW215.25 g/mol
LogP2.56
Rot. Bonds

About (1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile

(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile (PubChem CID 15925478) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile.

Molecular Properties

Compound Name(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
PubChem CID15925478
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H]2O[C@]21C
InChIInChI=1S/C13H13NO2/c1-12(2)13(3)11(16-13)9-6-8(7-14)4-5-10(9)15-12/h4-6,11H,1-3H3/t11-,13-/m1/s1
InChIKeyXBFYOFWLBKAYPQ-DGCLKSJQSA-N
XLogP2.56
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.56
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 (1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile?
The IUPAC name of (1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile (CID 15925478) is (1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile.
What is the SMILES notation for (1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile?
The canonical SMILES for (1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@H]2O[C@]21C.
What is the InChIKey of (1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile?
The InChIKey is XBFYOFWLBKAYPQ-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H13NO2/c1-12(2)13(3)11(16-13)9-6-8(7-14)4-5-10(9)15-12/h4-6,11H,1-3H3/t11-,13-/m1/s1.
What are the key properties of (1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile?
(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile has a molecular weight of 215.25 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile is sourced from PubChem (CID 15925478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).