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

C19H25NO2 — CID 57046634

IUPAC2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
SMILESCCCCC1(CCCC)Oc2ccc(C#N)cc2C2OC21C
InChIInChI=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
InChIKeyMMHGILCUVMZNHL-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.90
Rot. Bonds6

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 Name2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
PubChem CID57046634
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name2,2-dibutyl-1a-methyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
SMILESCCCCC1(CCCC)Oc2ccc(C#N)cc2C2OC21C
InChIInChI=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
InChIKeyMMHGILCUVMZNHL-UHFFFAOYSA-N
XLogP4.90
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.90
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 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).