8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid

C12H16BrNO4 — CID 10543559

IUPAC8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid
SMILESO=C(O)CCCCCCCN1C(=O)C=C(Br)C1=O
InChIInChI=1S/C12H16BrNO4/c13-9-8-10(15)14(12(9)18)7-5-3-1-2-4-6-11(16)17/h8H,1-7H2,(H,16,17)
InChIKeyJALZEEFEBIAELB-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.06
Rot. Bonds8

About 8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid

8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid (PubChem CID 10543559) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid.

Molecular Properties

Compound Name8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid
PubChem CID10543559
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid
SMILESO=C(O)CCCCCCCN1C(=O)C=C(Br)C1=O
InChIInChI=1S/C12H16BrNO4/c13-9-8-10(15)14(12(9)18)7-5-3-1-2-4-6-11(16)17/h8H,1-7H2,(H,16,17)
InChIKeyJALZEEFEBIAELB-UHFFFAOYSA-N
XLogP2.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.06
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 8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid?
The IUPAC name of 8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid (CID 10543559) is 8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid.
What is the SMILES notation for 8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid?
The canonical SMILES for 8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid is O=C(O)CCCCCCCN1C(=O)C=C(Br)C1=O.
What is the InChIKey of 8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid?
The InChIKey is JALZEEFEBIAELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c13-9-8-10(15)14(12(9)18)7-5-3-1-2-4-6-11(16)17/h8H,1-7H2,(H,16,17).
What are the key properties of 8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid?
8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid has a molecular weight of 318.17 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-2,5-dioxopyrrol-1-yl)octanoic acid is sourced from PubChem (CID 10543559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).