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

C7H6NO4- — CID 7004986

IUPAC3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESO=C([O-])CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2H,3-4H2,(H,11,12)/p-1
InChIKeyIUTPJBLLJJNPAJ-UHFFFAOYSA-M
MW168.13 g/mol
LogP-1.95
Rot. Bonds3

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

3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 7004986) has the molecular formula C7H6NO4- and a molecular weight of 168.13 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propanoate
PubChem CID7004986
Molecular FormulaC7H6NO4-
Molecular Weight168.13 g/mol
Exact Mass168.03
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESO=C([O-])CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2H,3-4H2,(H,11,12)/p-1
InChIKeyIUTPJBLLJJNPAJ-UHFFFAOYSA-M
XLogP-1.95
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.13
LogP ≤ 5-1.95
H-Bond Donors ≤ 50
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 3-(2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 7004986) is 3-(2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propanoate is O=C([O-])CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is IUTPJBLLJJNPAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2H,3-4H2,(H,11,12)/p-1.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propanoate?
3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 168.13 g/mol, XLogP of -1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 7004986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).