3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium

C11H12O2Y-2 — CID 58765321

IUPAC3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium
SMILES[CH2-]c1[c-]c2c(cc1)OCC(CC)O2.[Y]
InChIInChI=1S/C11H12O2.Y/c1-3-9-7-12-10-5-4-8(2)6-11(10)13-9;/h4-5,9H,2-3,7H2,1H3;/q-2;
InChIKeyYQLULELXMGAYFS-UHFFFAOYSA-N
MW265.12 g/mol
LogP2.22
Rot. Bonds1

About 3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium

3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium (PubChem CID 58765321) has the molecular formula C11H12O2Y-2 and a molecular weight of 265.12 g/mol. Its IUPAC name is 3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium.

Molecular Properties

Compound Name3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium
PubChem CID58765321
Molecular FormulaC11H12O2Y-2
Molecular Weight265.12 g/mol
Exact Mass264.99
IUPAC Name3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium
SMILES[CH2-]c1[c-]c2c(cc1)OCC(CC)O2.[Y]
InChIInChI=1S/C11H12O2.Y/c1-3-9-7-12-10-5-4-8(2)6-11(10)13-9;/h4-5,9H,2-3,7H2,1H3;/q-2;
InChIKeyYQLULELXMGAYFS-UHFFFAOYSA-N
XLogP2.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.12
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium?
The IUPAC name of 3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium (CID 58765321) is 3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium.
What is the SMILES notation for 3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium?
The canonical SMILES for 3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium is [CH2-]c1[c-]c2c(cc1)OCC(CC)O2.[Y].
What is the InChIKey of 3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium?
The InChIKey is YQLULELXMGAYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.Y/c1-3-9-7-12-10-5-4-8(2)6-11(10)13-9;/h4-5,9H,2-3,7H2,1H3;/q-2;.
What are the key properties of 3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium?
3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium has a molecular weight of 265.12 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methanidyl-3,5-dihydro-2H-1,4-benzodioxin-5-ide;yttrium is sourced from PubChem (CID 58765321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).