3-amino-7-phenyl-1,5-dioxonane-6,9-dione

C13H15NO4 — CID 18681838

IUPAC3-amino-7-phenyl-1,5-dioxonane-6,9-dione
SMILESNC1COC(=O)CC(c2ccccc2)C(=O)OC1
InChIInChI=1S/C13H15NO4/c14-10-7-17-12(15)6-11(13(16)18-8-10)9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2
InChIKeyDMUAWMOSOMGMJN-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.59
Rot. Bonds1

About 3-amino-7-phenyl-1,5-dioxonane-6,9-dione

3-amino-7-phenyl-1,5-dioxonane-6,9-dione (PubChem CID 18681838) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-amino-7-phenyl-1,5-dioxonane-6,9-dione.

Molecular Properties

Compound Name3-amino-7-phenyl-1,5-dioxonane-6,9-dione
PubChem CID18681838
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-amino-7-phenyl-1,5-dioxonane-6,9-dione
SMILESNC1COC(=O)CC(c2ccccc2)C(=O)OC1
InChIInChI=1S/C13H15NO4/c14-10-7-17-12(15)6-11(13(16)18-8-10)9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2
InChIKeyDMUAWMOSOMGMJN-UHFFFAOYSA-N
XLogP0.59
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-phenyl-1,5-dioxonane-6,9-dione?
The IUPAC name of 3-amino-7-phenyl-1,5-dioxonane-6,9-dione (CID 18681838) is 3-amino-7-phenyl-1,5-dioxonane-6,9-dione.
What is the SMILES notation for 3-amino-7-phenyl-1,5-dioxonane-6,9-dione?
The canonical SMILES for 3-amino-7-phenyl-1,5-dioxonane-6,9-dione is NC1COC(=O)CC(c2ccccc2)C(=O)OC1.
What is the InChIKey of 3-amino-7-phenyl-1,5-dioxonane-6,9-dione?
The InChIKey is DMUAWMOSOMGMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c14-10-7-17-12(15)6-11(13(16)18-8-10)9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2.
What are the key properties of 3-amino-7-phenyl-1,5-dioxonane-6,9-dione?
3-amino-7-phenyl-1,5-dioxonane-6,9-dione has a molecular weight of 249.27 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-phenyl-1,5-dioxonane-6,9-dione is sourced from PubChem (CID 18681838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).