1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione

C11H9NO4 — CID 139917308

IUPAC1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione
SMILESO=C1C(=O)C2(N3C(=O)C=CC3=O)CCC1C2
InChIInChI=1S/C11H9NO4/c13-7-1-2-8(14)12(7)11-4-3-6(5-11)9(15)10(11)16/h1-2,6H,3-5H2
InChIKeyKJOSIXOPNWJYMD-UHFFFAOYSA-N
MW219.20 g/mol
LogP-0.40
Rot. Bonds1

About 1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione

1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione (PubChem CID 139917308) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione
PubChem CID139917308
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione
SMILESO=C1C(=O)C2(N3C(=O)C=CC3=O)CCC1C2
InChIInChI=1S/C11H9NO4/c13-7-1-2-8(14)12(7)11-4-3-6(5-11)9(15)10(11)16/h1-2,6H,3-5H2
InChIKeyKJOSIXOPNWJYMD-UHFFFAOYSA-N
XLogP-0.40
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-oxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione
CID 139917291
1-(1,4-dimethylcyclohexyl)pyrrole-2,5-dione
CID 163583484
1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2,5-dione
CID 106210532
1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione
CID 68537647
(2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 139917267
1-(2,2-dimethylcyclopentyl)pyrrole-2,5-dione
CID 79870484
1-[1-(2,5-dioxopyrrol-1-yl)-4-methylcyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione
CID 154480031
4-(2,5-dioxopyrrol-1-yl)piperidine-4-carboxylic acid
CID 134249153
2-[(1R,4R)-3-oxo-2-oxabicyclo[2.2.1]heptan-4-yl]isoindole-1,3-dione
CID 162399704
1-cyclobutylpyrrole-2,5-dione;1-cyclopropylpyrrole-2,5-dione
CID 159672189
1-(4-chlorocyclohexyl)pyrrole-2,5-dione
CID 22988981
1-[(2,5-dioxopyrrol-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 115450308

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione (CID 139917308) is 1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione is O=C1C(=O)C2(N3C(=O)C=CC3=O)CCC1C2.
What is the InChIKey of 1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione?
The InChIKey is KJOSIXOPNWJYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-7-1-2-8(14)12(7)11-4-3-6(5-11)9(15)10(11)16/h1-2,6H,3-5H2.
What are the key properties of 1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione?
1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione has a molecular weight of 219.20 g/mol, XLogP of -0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dioxo-1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione is sourced from PubChem (CID 139917308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).