(2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate

C13H13NO5 — CID 90087076

IUPAC(2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESC=C1CCC(=O)C1OC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C13H13NO5/c1-8-2-3-9(15)13(8)19-12(18)6-7-14-10(16)4-5-11(14)17/h4-5,13H,1-3,6-7H2
InChIKeyATWYZLXZEAPDPN-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.13
Rot. Bonds4

About (2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate

(2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 90087076) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Name(2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate
PubChem CID90087076
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESC=C1CCC(=O)C1OC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C13H13NO5/c1-8-2-3-9(15)13(8)19-12(18)6-7-14-10(16)4-5-11(14)17/h4-5,13H,1-3,6-7H2
InChIKeyATWYZLXZEAPDPN-UHFFFAOYSA-N
XLogP0.13
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of (2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 90087076) is (2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for (2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for (2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate is C=C1CCC(=O)C1OC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of (2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is ATWYZLXZEAPDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-8-2-3-9(15)13(8)19-12(18)6-7-14-10(16)4-5-11(14)17/h4-5,13H,1-3,6-7H2.
What are the key properties of (2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate?
(2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 263.25 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 90087076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).