2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile

C₁₉H₂₅NO₂ — CID 57046634

About 2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile

2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile (PubChem CID 57046634) has the molecular formula C₁₉H₂₅NO₂ and a molecular weight of 299.41 g/mol. Its IUPAC name is 2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile.

Molecular Properties

• Compound Name: 2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
• PubChem CID: 57046634
• Molecular Formula: C₁₉H₂₅NO₂
• Molecular Weight: 299.41 g/mol
• Exact Mass: 299.19
• IUPAC Name: 2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
• SMILES: CCCCC1(CCCC)Oc2ccc(C#N)cc2C2OC21C
• InChI: InChI=1S/C19H25NO2/c1-4-6-10-19(11-7-5-2)18(3)17(22-18)15-12-14(13-20)8-9-16(15)21-19/h8-9,12,17H,4-7,10-11H2,1-3H3
• InChIKey: MMHGILCUVMZNHL-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.41
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile?

The IUPAC name of 2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile (CID 57046634) is 2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile.

What is the SMILES notation for 2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile?

The canonical SMILES for 2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile is CCCCC1(CCCC)Oc2ccc(C#N)cc2C2OC21C.

What is the InChIKey of 2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile?

The InChIKey is MMHGILCUVMZNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-4-6-10-19(11-7-5-2)18(3)17(22-18)15-12-14(13-20)8-9-16(15)21-19/h8-9,12,17H,4-7,10-11H2,1-3H3.

What are the key properties of 2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile?

2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile has a molecular weight of 299.41 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile is sourced from PubChem (CID 57046634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 57046634 — identifiers, structure, computed properties (public domain)

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