3-(2-methoxyethylimino)-1-benzoxepin-5-one

C13H15NO3 — CID 56618223

IUPAC3-(2-methoxyethylimino)-1-benzoxepin-5-one
SMILESCOCC/N=C1\COc2ccccc2C(=O)C1
InChIInChI=1S/C13H15NO3/c1-16-7-6-14-10-8-12(15)11-4-2-3-5-13(11)17-9-10/h2-5H,6-9H2,1H3/b14-10-
InChIKeyULKXDUCZGAWAIA-UVTDQMKNSA-N
MW233.27 g/mol
LogP1.74
Rot. Bonds3

About 3-(2-methoxyethylimino)-1-benzoxepin-5-one

3-(2-methoxyethylimino)-1-benzoxepin-5-one (PubChem CID 56618223) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(2-methoxyethylimino)-1-benzoxepin-5-one.

Molecular Properties

Compound Name3-(2-methoxyethylimino)-1-benzoxepin-5-one
PubChem CID56618223
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-(2-methoxyethylimino)-1-benzoxepin-5-one
SMILESCOCC/N=C1\COc2ccccc2C(=O)C1
InChIInChI=1S/C13H15NO3/c1-16-7-6-14-10-8-12(15)11-4-2-3-5-13(11)17-9-10/h2-5H,6-9H2,1H3/b14-10-
InChIKeyULKXDUCZGAWAIA-UVTDQMKNSA-N
XLogP1.74
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylimino)-1-benzoxepin-5-one?
The IUPAC name of 3-(2-methoxyethylimino)-1-benzoxepin-5-one (CID 56618223) is 3-(2-methoxyethylimino)-1-benzoxepin-5-one.
What is the SMILES notation for 3-(2-methoxyethylimino)-1-benzoxepin-5-one?
The canonical SMILES for 3-(2-methoxyethylimino)-1-benzoxepin-5-one is COCC/N=C1\COc2ccccc2C(=O)C1.
What is the InChIKey of 3-(2-methoxyethylimino)-1-benzoxepin-5-one?
The InChIKey is ULKXDUCZGAWAIA-UVTDQMKNSA-N. The full InChI is InChI=1S/C13H15NO3/c1-16-7-6-14-10-8-12(15)11-4-2-3-5-13(11)17-9-10/h2-5H,6-9H2,1H3/b14-10-.
What are the key properties of 3-(2-methoxyethylimino)-1-benzoxepin-5-one?
3-(2-methoxyethylimino)-1-benzoxepin-5-one has a molecular weight of 233.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylimino)-1-benzoxepin-5-one is sourced from PubChem (CID 56618223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).