6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid

C10H12FNO4 — CID 175311184

IUPAC6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid
SMILESO=C(O)C(F)CCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H12FNO4/c11-7(10(15)16)3-1-2-6-12-8(13)4-5-9(12)14/h4-5,7H,1-3,6H2,(H,15,16)
InChIKeyQCDCRBJNALJHEI-UHFFFAOYSA-N
MW229.21 g/mol
LogP0.50
Rot. Bonds6

About 6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid

6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid (PubChem CID 175311184) has the molecular formula C10H12FNO4 and a molecular weight of 229.21 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid
PubChem CID175311184
Molecular FormulaC10H12FNO4
Molecular Weight229.21 g/mol
Exact Mass229.08
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid
SMILESO=C(O)C(F)CCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H12FNO4/c11-7(10(15)16)3-1-2-6-12-8(13)4-5-9(12)14/h4-5,7H,1-3,6H2,(H,15,16)
InChIKeyQCDCRBJNALJHEI-UHFFFAOYSA-N
XLogP0.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid (CID 175311184) is 6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid is O=C(O)C(F)CCCCN1C(=O)C=CC1=O.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid?
The InChIKey is QCDCRBJNALJHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO4/c11-7(10(15)16)3-1-2-6-12-8(13)4-5-9(12)14/h4-5,7H,1-3,6H2,(H,15,16).
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid?
6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid has a molecular weight of 229.21 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-2-fluorohexanoic acid is sourced from PubChem (CID 175311184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).