3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium

C9H10NOY- — CID 59586494

IUPAC3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium
SMILES[Y].[c-]1ccc2c(c1)CNCCO2
InChIInChI=1S/C9H10NO.Y/c1-2-4-9-8(3-1)7-10-5-6-11-9;/h2-4,10H,5-7H2;/q-1;
InChIKeyZVQUEAFJVLQUEU-UHFFFAOYSA-N
MW237.09 g/mol
LogP0.97
Rot. Bonds

About 3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium

3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium (PubChem CID 59586494) has the molecular formula C9H10NOY- and a molecular weight of 237.09 g/mol. Its IUPAC name is 3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium.

Molecular Properties

Compound Name3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium
PubChem CID59586494
Molecular FormulaC9H10NOY-
Molecular Weight237.09 g/mol
Exact Mass236.98
IUPAC Name3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium
SMILES[Y].[c-]1ccc2c(c1)CNCCO2
InChIInChI=1S/C9H10NO.Y/c1-2-4-9-8(3-1)7-10-5-6-11-9;/h2-4,10H,5-7H2;/q-1;
InChIKeyZVQUEAFJVLQUEU-UHFFFAOYSA-N
XLogP0.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 50.97
H-Bond Donors ≤ 51
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 3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium?
The IUPAC name of 3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium (CID 59586494) is 3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium.
What is the SMILES notation for 3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium?
The canonical SMILES for 3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium is [Y].[c-]1ccc2c(c1)CNCCO2.
What is the InChIKey of 3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium?
The InChIKey is ZVQUEAFJVLQUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO.Y/c1-2-4-9-8(3-1)7-10-5-6-11-9;/h2-4,10H,5-7H2;/q-1;.
What are the key properties of 3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium?
3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium has a molecular weight of 237.09 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium is sourced from PubChem (CID 59586494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).