1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione

C13H13NO2 — CID 70409400

IUPAC1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione
SMILESO=C1CC=C2C(C3C=CC=CC3)CC(=O)N12
InChIInChI=1S/C13H13NO2/c15-12-7-6-11-10(8-13(16)14(11)12)9-4-2-1-3-5-9/h1-4,6,9-10H,5,7-8H2
InChIKeyKCXKVMLTDMPJIY-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.78
Rot. Bonds1

About 1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione

1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione (PubChem CID 70409400) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione
PubChem CID70409400
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione
SMILESO=C1CC=C2C(C3C=CC=CC3)CC(=O)N12
InChIInChI=1S/C13H13NO2/c15-12-7-6-11-10(8-13(16)14(11)12)9-4-2-1-3-5-9/h1-4,6,9-10H,5,7-8H2
InChIKeyKCXKVMLTDMPJIY-UHFFFAOYSA-N
XLogP1.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione?
The IUPAC name of 1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione (CID 70409400) is 1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione is O=C1CC=C2C(C3C=CC=CC3)CC(=O)N12.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione?
The InChIKey is KCXKVMLTDMPJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c15-12-7-6-11-10(8-13(16)14(11)12)9-4-2-1-3-5-9/h1-4,6,9-10H,5,7-8H2.
What are the key properties of 1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione?
1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione has a molecular weight of 215.25 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,4-dien-1-yl-2,6-dihydro-1H-pyrrolizine-3,5-dione is sourced from PubChem (CID 70409400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).