2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione

C15H12N2O4 — CID 14543402

IUPAC2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione
SMILESCC1=CN2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@H]2OC1
InChIInChI=1S/C15H12N2O4/c1-8-6-16-14(20)11(15(16)21-7-8)17-12(18)9-4-2-3-5-10(9)13(17)19/h2-6,11,15H,7H2,1H3/t11-,15+/m0/s1
InChIKeyFDIWBIJJLCEBJP-XHDPSFHLSA-N
MW284.27 g/mol
LogP0.75
Rot. Bonds1

About 2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione

2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione (PubChem CID 14543402) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione
PubChem CID14543402
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione
SMILESCC1=CN2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@H]2OC1
InChIInChI=1S/C15H12N2O4/c1-8-6-16-14(20)11(15(16)21-7-8)17-12(18)9-4-2-3-5-10(9)13(17)19/h2-6,11,15H,7H2,1H3/t11-,15+/m0/s1
InChIKeyFDIWBIJJLCEBJP-XHDPSFHLSA-N
XLogP0.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.75
H-Bond Donors ≤ 50
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 2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione (CID 14543402) is 2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione is CC1=CN2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@H]2OC1.
What is the InChIKey of 2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione?
The InChIKey is FDIWBIJJLCEBJP-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-8-6-16-14(20)11(15(16)21-7-8)17-12(18)9-4-2-3-5-10(9)13(17)19/h2-6,11,15H,7H2,1H3/t11-,15+/m0/s1.
What are the key properties of 2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione?
2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione has a molecular weight of 284.27 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione is sourced from PubChem (CID 14543402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).