3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate

C9H10FNO4 — CID 58788039

IUPAC3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate
SMILESO=C(CN1C(=O)C=CC1=O)OCCCF
InChIInChI=1S/C9H10FNO4/c10-4-1-5-15-9(14)6-11-7(12)2-3-8(11)13/h2-3H,1,4-6H2
InChIKeyQRIADUXBZKQACX-UHFFFAOYSA-N
MW215.18 g/mol
LogP-0.19
Rot. Bonds5

About 3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate

3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate (PubChem CID 58788039) has the molecular formula C9H10FNO4 and a molecular weight of 215.18 g/mol. Its IUPAC name is 3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate.

Molecular Properties

Compound Name3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate
PubChem CID58788039
Molecular FormulaC9H10FNO4
Molecular Weight215.18 g/mol
Exact Mass215.06
IUPAC Name3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate
SMILESO=C(CN1C(=O)C=CC1=O)OCCCF
InChIInChI=1S/C9H10FNO4/c10-4-1-5-15-9(14)6-11-7(12)2-3-8(11)13/h2-3H,1,4-6H2
InChIKeyQRIADUXBZKQACX-UHFFFAOYSA-N
XLogP-0.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate?
The IUPAC name of 3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate (CID 58788039) is 3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate.
What is the SMILES notation for 3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate?
The canonical SMILES for 3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate is O=C(CN1C(=O)C=CC1=O)OCCCF.
What is the InChIKey of 3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate?
The InChIKey is QRIADUXBZKQACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4/c10-4-1-5-15-9(14)6-11-7(12)2-3-8(11)13/h2-3H,1,4-6H2.
What are the key properties of 3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate?
3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate has a molecular weight of 215.18 g/mol, XLogP of -0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 2-(2,5-dioxopyrrol-1-yl)acetate is sourced from PubChem (CID 58788039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).