1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione

C12H13NO4 — CID 139917277

IUPAC1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC12CCC(O)(C1)C(=O)C2
InChIInChI=1S/C12H13NO4/c14-8-5-11(3-4-12(8,17)6-11)7-13-9(15)1-2-10(13)16/h1-2,17H,3-7H2
InChIKeyFNMOKRYVKWCFPX-UHFFFAOYSA-N
MW235.24 g/mol
LogP-0.21
Rot. Bonds2

About 1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione

1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione (PubChem CID 139917277) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione
PubChem CID139917277
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC12CCC(O)(C1)C(=O)C2
InChIInChI=1S/C12H13NO4/c14-8-5-11(3-4-12(8,17)6-11)7-13-9(15)1-2-10(13)16/h1-2,17H,3-7H2
InChIKeyFNMOKRYVKWCFPX-UHFFFAOYSA-N
XLogP-0.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-0.21
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 1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione (CID 139917277) is 1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CC12CCC(O)(C1)C(=O)C2.
What is the InChIKey of 1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione?
The InChIKey is FNMOKRYVKWCFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-8-5-11(3-4-12(8,17)6-11)7-13-9(15)1-2-10(13)16/h1-2,17H,3-7H2.
What are the key properties of 1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione?
1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione has a molecular weight of 235.24 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-3-oxo-1-bicyclo[2.2.1]heptanyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 139917277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).