(1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile

C12H11NO2 — CID 101097261

IUPAC(1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile
SMILESC[C@@]12O[C@@]1(C)COc1ccc(C#N)cc12
InChIInChI=1S/C12H11NO2/c1-11-7-14-10-4-3-8(6-13)5-9(10)12(11,2)15-11/h3-5H,7H2,1-2H3/t11-,12-/m0/s1
InChIKeyCQNGHBYUZPKSQQ-RYUDHWBXSA-N
MW201.22 g/mol
LogP1.95
Rot. Bonds

About (1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile

(1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile (PubChem CID 101097261) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is (1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile.

Molecular Properties

Compound Name(1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile
PubChem CID101097261
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name(1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile
SMILESC[C@@]12O[C@@]1(C)COc1ccc(C#N)cc12
InChIInChI=1S/C12H11NO2/c1-11-7-14-10-4-3-8(6-13)5-9(10)12(11,2)15-11/h3-5H,7H2,1-2H3/t11-,12-/m0/s1
InChIKeyCQNGHBYUZPKSQQ-RYUDHWBXSA-N
XLogP1.95
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.95
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,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile?
The IUPAC name of (1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile (CID 101097261) is (1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile.
What is the SMILES notation for (1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile?
The canonical SMILES for (1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile is C[C@@]12O[C@@]1(C)COc1ccc(C#N)cc12.
What is the InChIKey of (1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile?
The InChIKey is CQNGHBYUZPKSQQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H11NO2/c1-11-7-14-10-4-3-8(6-13)5-9(10)12(11,2)15-11/h3-5H,7H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile?
(1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile has a molecular weight of 201.22 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile is sourced from PubChem (CID 101097261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).