(2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate

C10H7BrN2O4 — CID 172647201

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ncccc1Br
InChIInChI=1S/C10H7BrN2O4/c11-6-2-1-5-12-9(6)10(16)17-13-7(14)3-4-8(13)15/h1-2,5H,3-4H2
InChIKeyXVIHFOYTJWZULO-UHFFFAOYSA-N
MW299.08 g/mol
LogP1.06
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate

(2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate (PubChem CID 172647201) has the molecular formula C10H7BrN2O4 and a molecular weight of 299.08 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate
PubChem CID172647201
Molecular FormulaC10H7BrN2O4
Molecular Weight299.08 g/mol
Exact Mass297.96
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ncccc1Br
InChIInChI=1S/C10H7BrN2O4/c11-6-2-1-5-12-9(6)10(16)17-13-7(14)3-4-8(13)15/h1-2,5H,3-4H2
InChIKeyXVIHFOYTJWZULO-UHFFFAOYSA-N
XLogP1.06
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate (CID 172647201) is (2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate is O=C(ON1C(=O)CCC1=O)c1ncccc1Br.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate?
The InChIKey is XVIHFOYTJWZULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O4/c11-6-2-1-5-12-9(6)10(16)17-13-7(14)3-4-8(13)15/h1-2,5H,3-4H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate has a molecular weight of 299.08 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-bromopyridine-2-carboxylate is sourced from PubChem (CID 172647201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).