3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one

C11H13BrN2O2 — CID 168504477

IUPAC3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one
SMILESCc1c[nH]c(=O)c(N2CC(CBr)CC2=O)c1
InChIInChI=1S/C11H13BrN2O2/c1-7-2-9(11(16)13-5-7)14-6-8(4-12)3-10(14)15/h2,5,8H,3-4,6H2,1H3,(H,13,16)
InChIKeyJRNCWWAZFRIXMM-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.43
Rot. Bonds2

About 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one

3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one (PubChem CID 168504477) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one
PubChem CID168504477
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one
SMILESCc1c[nH]c(=O)c(N2CC(CBr)CC2=O)c1
InChIInChI=1S/C11H13BrN2O2/c1-7-2-9(11(16)13-5-7)14-6-8(4-12)3-10(14)15/h2,5,8H,3-4,6H2,1H3,(H,13,16)
InChIKeyJRNCWWAZFRIXMM-UHFFFAOYSA-N
XLogP1.43
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one (CID 168504477) is 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one is Cc1c[nH]c(=O)c(N2CC(CBr)CC2=O)c1.
What is the InChIKey of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one?
The InChIKey is JRNCWWAZFRIXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-7-2-9(11(16)13-5-7)14-6-8(4-12)3-10(14)15/h2,5,8H,3-4,6H2,1H3,(H,13,16).
What are the key properties of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one?
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one has a molecular weight of 285.14 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one is sourced from PubChem (CID 168504477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).