(1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate

C15H17NO4 — CID 140999756

IUPAC(1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCN1C(=O)C=C(OC(=O)C2CC3C=CC2CC3)C1=O
InChIInChI=1S/C15H17NO4/c1-2-16-13(17)8-12(14(16)18)20-15(19)11-7-9-3-5-10(11)6-4-9/h3,5,8-11H,2,4,6-7H2,1H3
InChIKeyITPAHVONQHRXQP-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.40
Rot. Bonds3

About (1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate

(1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 140999756) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID140999756
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCN1C(=O)C=C(OC(=O)C2CC3C=CC2CC3)C1=O
InChIInChI=1S/C15H17NO4/c1-2-16-13(17)8-12(14(16)18)20-15(19)11-7-9-3-5-10(11)6-4-9/h3,5,8-11H,2,4,6-7H2,1H3
InChIKeyITPAHVONQHRXQP-UHFFFAOYSA-N
XLogP1.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.40
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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Related Compounds

(1-methoxycyclopropyl)methyl (1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 155822933
1-ethyl-3-[2-(1-ethyl-2,5-dioxopyrrol-3-yl)oxyethoxy]pyrrole-2,5-dione
CID 67285787
(2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 53260987
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-hydroxy-2-methylpropan-1-one
CID 101267961
cyclohexa-1,3-diene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;ethyl prop-2-enoate
CID 159795749
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone
CID 58201411
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885
(4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68584030

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of (1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 140999756) is (1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for (1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for (1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate is CCN1C(=O)C=C(OC(=O)C2CC3C=CC2CC3)C1=O.
What is the InChIKey of (1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is ITPAHVONQHRXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-16-13(17)8-12(14(16)18)20-15(19)11-7-9-3-5-10(11)6-4-9/h3,5,8-11H,2,4,6-7H2,1H3.
What are the key properties of (1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate?
(1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2,5-dioxopyrrol-3-yl) bicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 140999756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).