2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one

C9H10BrN3O2 — CID 168504823

IUPAC2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESO=C1CC(CBr)CN1c1nccc(=O)[nH]1
InChIInChI=1S/C9H10BrN3O2/c10-4-6-3-8(15)13(5-6)9-11-2-1-7(14)12-9/h1-2,6H,3-5H2,(H,11,12,14)
InChIKeyBJUGKEAQSOHVAM-UHFFFAOYSA-N
MW272.10 g/mol
LogP0.52
Rot. Bonds2

About 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 168504823) has the molecular formula C9H10BrN3O2 and a molecular weight of 272.10 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID168504823
Molecular FormulaC9H10BrN3O2
Molecular Weight272.10 g/mol
Exact Mass271.00
IUPAC Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESO=C1CC(CBr)CN1c1nccc(=O)[nH]1
InChIInChI=1S/C9H10BrN3O2/c10-4-6-3-8(15)13(5-6)9-11-2-1-7(14)12-9/h1-2,6H,3-5H2,(H,11,12,14)
InChIKeyBJUGKEAQSOHVAM-UHFFFAOYSA-N
XLogP0.52
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 168504823) is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one is O=C1CC(CBr)CN1c1nccc(=O)[nH]1.
What is the InChIKey of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is BJUGKEAQSOHVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O2/c10-4-6-3-8(15)13(5-6)9-11-2-1-7(14)12-9/h1-2,6H,3-5H2,(H,11,12,14).
What are the key properties of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 272.10 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 168504823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).