prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate

C9H7NO5 — CID 139567764

IUPACprop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate
SMILESC=CCOC(=O)C(=O)N1C(=O)C=CC1=O
InChIInChI=1S/C9H7NO5/c1-2-5-15-9(14)8(13)10-6(11)3-4-7(10)12/h2-4H,1,5H2
InChIKeyHQJPPNQNRKQHFG-UHFFFAOYSA-N
MW209.16 g/mol
LogP-0.83
Rot. Bonds2

About prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate

prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate (PubChem CID 139567764) has the molecular formula C9H7NO5 and a molecular weight of 209.16 g/mol. Its IUPAC name is prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate
PubChem CID139567764
Molecular FormulaC9H7NO5
Molecular Weight209.16 g/mol
Exact Mass209.03
IUPAC Nameprop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate
SMILESC=CCOC(=O)C(=O)N1C(=O)C=CC1=O
InChIInChI=1S/C9H7NO5/c1-2-5-15-9(14)8(13)10-6(11)3-4-7(10)12/h2-4H,1,5H2
InChIKeyHQJPPNQNRKQHFG-UHFFFAOYSA-N
XLogP-0.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate?
The IUPAC name of prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate (CID 139567764) is prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate.
What is the SMILES notation for prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate?
The canonical SMILES for prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate is C=CCOC(=O)C(=O)N1C(=O)C=CC1=O.
What is the InChIKey of prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate?
The InChIKey is HQJPPNQNRKQHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5/c1-2-5-15-9(14)8(13)10-6(11)3-4-7(10)12/h2-4H,1,5H2.
What are the key properties of prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate?
prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate has a molecular weight of 209.16 g/mol, XLogP of -0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate is sourced from PubChem (CID 139567764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).