(2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H13NO4 — CID 86725145

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)[C@H]1CC2C=CC1C2
InChIInChI=1S/C12H13NO4/c14-10-3-4-11(15)13(10)17-12(16)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2/t7?,8?,9-/m0/s1
InChIKeyXMCIHUNYRDAXMZ-HACHORDNSA-N
MW235.24 g/mol
LogP0.81
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

(2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 86725145) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID86725145
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)[C@H]1CC2C=CC1C2
InChIInChI=1S/C12H13NO4/c14-10-3-4-11(15)13(10)17-12(16)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2/t7?,8?,9-/m0/s1
InChIKeyXMCIHUNYRDAXMZ-HACHORDNSA-N
XLogP0.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 86725145) is (2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(ON1C(=O)CCC1=O)[C@H]1CC2C=CC1C2.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XMCIHUNYRDAXMZ-HACHORDNSA-N. The full InChI is InChI=1S/C12H13NO4/c14-10-3-4-11(15)13(10)17-12(16)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2/t7?,8?,9-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 86725145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).