3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione

C14H6N2O6 — CID 155177344

IUPAC3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione
SMILESO=C1OC(=O)C1c1ccc2cccc(N3C(=O)OC3=O)c2n1
InChIInChI=1S/C14H6N2O6/c17-11-9(12(18)21-11)7-5-4-6-2-1-3-8(10(6)15-7)16-13(19)22-14(16)20/h1-5,9H
InChIKeyCDPRCCFPVQHMJZ-UHFFFAOYSA-N
MW298.21 g/mol
LogP1.48
Rot. Bonds2

About 3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione

3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione (PubChem CID 155177344) has the molecular formula C14H6N2O6 and a molecular weight of 298.21 g/mol. Its IUPAC name is 3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione
PubChem CID155177344
Molecular FormulaC14H6N2O6
Molecular Weight298.21 g/mol
Exact Mass298.02
IUPAC Name3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione
SMILESO=C1OC(=O)C1c1ccc2cccc(N3C(=O)OC3=O)c2n1
InChIInChI=1S/C14H6N2O6/c17-11-9(12(18)21-11)7-5-4-6-2-1-3-8(10(6)15-7)16-13(19)22-14(16)20/h1-5,9H
InChIKeyCDPRCCFPVQHMJZ-UHFFFAOYSA-N
XLogP1.48
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione?
The IUPAC name of 3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione (CID 155177344) is 3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione.
What is the SMILES notation for 3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione?
The canonical SMILES for 3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione is O=C1OC(=O)C1c1ccc2cccc(N3C(=O)OC3=O)c2n1.
What is the InChIKey of 3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione?
The InChIKey is CDPRCCFPVQHMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N2O6/c17-11-9(12(18)21-11)7-5-4-6-2-1-3-8(10(6)15-7)16-13(19)22-14(16)20/h1-5,9H.
What are the key properties of 3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione?
3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione has a molecular weight of 298.21 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dioxooxetan-3-yl)quinolin-8-yl]-1,3-oxazetidine-2,4-dione is sourced from PubChem (CID 155177344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).