4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione

C14H12N2O3 — CID 173213080

IUPAC4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCCc3ncco3)cccc21
InChIInChI=1S/C14H12N2O3/c17-13-10-5-1-3-9(12(10)14(18)16-13)4-2-6-11-15-7-8-19-11/h1,3,5,7-8H,2,4,6H2,(H,16,17,18)
InChIKeyUPANMCCURIJMLX-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.73
Rot. Bonds4

About 4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione

4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione (PubChem CID 173213080) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione
PubChem CID173213080
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCCc3ncco3)cccc21
InChIInChI=1S/C14H12N2O3/c17-13-10-5-1-3-9(12(10)14(18)16-13)4-2-6-11-15-7-8-19-11/h1,3,5,7-8H,2,4,6H2,(H,16,17,18)
InChIKeyUPANMCCURIJMLX-UHFFFAOYSA-N
XLogP1.73
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione (CID 173213080) is 4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione is O=C1NC(=O)c2c(CCCc3ncco3)cccc21.
What is the InChIKey of 4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione?
The InChIKey is UPANMCCURIJMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-13-10-5-1-3-9(12(10)14(18)16-13)4-2-6-11-15-7-8-19-11/h1,3,5,7-8H,2,4,6H2,(H,16,17,18).
What are the key properties of 4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione?
4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione has a molecular weight of 256.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 173213080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).