3-anilinooxyoxan-4-one

C11H13NO3 — CID 23124523

IUPAC3-anilinooxyoxan-4-one
SMILESO=C1CCOCC1ONc1ccccc1
InChIInChI=1S/C11H13NO3/c13-10-6-7-14-8-11(10)15-12-9-4-2-1-3-5-9/h1-5,11-12H,6-8H2
InChIKeyLSQFVPQVQPGESM-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.39
Rot. Bonds3

About 3-anilinooxyoxan-4-one

3-anilinooxyoxan-4-one (PubChem CID 23124523) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-anilinooxyoxan-4-one.

Molecular Properties

Compound Name3-anilinooxyoxan-4-one
PubChem CID23124523
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-anilinooxyoxan-4-one
SMILESO=C1CCOCC1ONc1ccccc1
InChIInChI=1S/C11H13NO3/c13-10-6-7-14-8-11(10)15-12-9-4-2-1-3-5-9/h1-5,11-12H,6-8H2
InChIKeyLSQFVPQVQPGESM-UHFFFAOYSA-N
XLogP1.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-anilinooxyoxan-4-one?
The IUPAC name of 3-anilinooxyoxan-4-one (CID 23124523) is 3-anilinooxyoxan-4-one.
What is the SMILES notation for 3-anilinooxyoxan-4-one?
The canonical SMILES for 3-anilinooxyoxan-4-one is O=C1CCOCC1ONc1ccccc1.
What is the InChIKey of 3-anilinooxyoxan-4-one?
The InChIKey is LSQFVPQVQPGESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-10-6-7-14-8-11(10)15-12-9-4-2-1-3-5-9/h1-5,11-12H,6-8H2.
What are the key properties of 3-anilinooxyoxan-4-one?
3-anilinooxyoxan-4-one has a molecular weight of 207.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilinooxyoxan-4-one is sourced from PubChem (CID 23124523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).